Entering Link 1 = C:\G09W\l1.exe PID= 2752. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 13-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\cyclohexene-transiti on-opti-freq.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- cyclohexene-transition-opti-freq -------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.32535 1.05657 0.88338 C -0.21241 0.64592 0.29112 H -2.26275 0.4855 0.84672 H -1.99053 1.80974 0.44015 H 0.08275 0.97789 -0.7133 H -0.12333 -0.33829 -0.18803 C -0.57721 3.32539 2.07824 C -1.4668 2.46162 2.57034 H -0.76871 4.41091 2.16255 H -1.95038 2.60465 3.53861 H -1.18307 1.6327 3.2435 C 0.67006 2.98373 1.42364 C 1.33305 1.85354 1.28771 H 1.26806 3.85299 1.0936 H 2.24877 1.55776 1.5333 H 1.21187 1.1211 2.33312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.6711 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.2 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4336 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.8262 calculate D2E/DX2 analytically ! ! R8 R(1,13) 2.8046 calculate D2E/DX2 analytically ! ! R9 R(2,5) 1.0983 calculate D2E/DX2 analytically ! ! R10 R(2,6) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(2,12) 2.7435 calculate D2E/DX2 analytically ! ! R12 R(2,13) 2.2 calculate D2E/DX2 analytically ! ! R13 R(2,16) 2.5346 calculate D2E/DX2 analytically ! ! R14 R(3,8) 2.7403 calculate D2E/DX2 analytically ! ! R15 R(4,7) 2.6416 calculate D2E/DX2 analytically ! ! R16 R(4,8) 2.2884 calculate D2E/DX2 analytically ! ! R17 R(5,13) 2.5168 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.334 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.1055 calculate D2E/DX2 analytically ! ! R20 R(7,12) 1.4495 calculate D2E/DX2 analytically ! ! R21 R(8,10) 1.0917 calculate D2E/DX2 analytically ! ! R22 R(8,11) 1.1049 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.3173 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.1055 calculate D2E/DX2 analytically ! ! R25 R(13,15) 0.9931 calculate D2E/DX2 analytically ! ! R26 R(13,16) 1.2822 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.7159 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.718 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 103.1664 calculate D2E/DX2 analytically ! ! A4 A(2,1,8) 126.4614 calculate D2E/DX2 analytically ! ! A5 A(2,1,11) 117.2224 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 79.9892 calculate D2E/DX2 analytically ! ! A7 A(3,1,7) 134.0795 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 101.8518 calculate D2E/DX2 analytically ! ! A9 A(3,1,12) 164.4871 calculate D2E/DX2 analytically ! ! A10 A(3,1,13) 164.0725 calculate D2E/DX2 analytically ! ! A11 A(4,1,11) 105.3344 calculate D2E/DX2 analytically ! ! A12 A(4,1,12) 92.1286 calculate D2E/DX2 analytically ! ! A13 A(4,1,13) 115.9381 calculate D2E/DX2 analytically ! ! A14 A(7,1,11) 49.3619 calculate D2E/DX2 analytically ! ! A15 A(7,1,13) 55.1563 calculate D2E/DX2 analytically ! ! A16 A(8,1,12) 57.542 calculate D2E/DX2 analytically ! ! A17 A(8,1,13) 76.6387 calculate D2E/DX2 analytically ! ! A18 A(11,1,12) 67.1639 calculate D2E/DX2 analytically ! ! A19 A(11,1,13) 74.7812 calculate D2E/DX2 analytically ! ! A20 A(1,2,5) 122.7159 calculate D2E/DX2 analytically ! ! A21 A(1,2,6) 122.718 calculate D2E/DX2 analytically ! ! A22 A(1,2,16) 93.0806 calculate D2E/DX2 analytically ! ! A23 A(5,2,6) 81.3781 calculate D2E/DX2 analytically ! ! A24 A(5,2,12) 91.92 calculate D2E/DX2 analytically ! ! A25 A(5,2,16) 121.9462 calculate D2E/DX2 analytically ! ! A26 A(6,2,12) 156.5843 calculate D2E/DX2 analytically ! ! A27 A(6,2,13) 129.24 calculate D2E/DX2 analytically ! ! A28 A(6,2,16) 118.2893 calculate D2E/DX2 analytically ! ! A29 A(12,2,16) 47.6943 calculate D2E/DX2 analytically ! ! A30 A(1,7,9) 145.0477 calculate D2E/DX2 analytically ! ! A31 A(4,7,9) 121.1985 calculate D2E/DX2 analytically ! ! A32 A(4,7,12) 92.5847 calculate D2E/DX2 analytically ! ! A33 A(8,7,9) 119.4811 calculate D2E/DX2 analytically ! ! A34 A(8,7,12) 126.001 calculate D2E/DX2 analytically ! ! A35 A(9,7,12) 114.5169 calculate D2E/DX2 analytically ! ! A36 A(1,8,10) 142.3953 calculate D2E/DX2 analytically ! ! A37 A(3,8,4) 30.9765 calculate D2E/DX2 analytically ! ! A38 A(3,8,7) 115.3779 calculate D2E/DX2 analytically ! ! A39 A(3,8,10) 121.5789 calculate D2E/DX2 analytically ! ! A40 A(3,8,11) 85.2267 calculate D2E/DX2 analytically ! ! A41 A(4,8,10) 139.5996 calculate D2E/DX2 analytically ! ! A42 A(4,8,11) 114.3422 calculate D2E/DX2 analytically ! ! A43 A(7,8,10) 122.5289 calculate D2E/DX2 analytically ! ! A44 A(7,8,11) 122.6347 calculate D2E/DX2 analytically ! ! A45 A(10,8,11) 70.8326 calculate D2E/DX2 analytically ! ! A46 A(1,12,14) 149.4308 calculate D2E/DX2 analytically ! ! A47 A(2,12,7) 96.3439 calculate D2E/DX2 analytically ! ! A48 A(2,12,14) 136.1196 calculate D2E/DX2 analytically ! ! A49 A(7,12,13) 132.9929 calculate D2E/DX2 analytically ! ! A50 A(7,12,14) 114.5169 calculate D2E/DX2 analytically ! ! A51 A(13,12,14) 111.8114 calculate D2E/DX2 analytically ! ! A52 A(1,13,5) 46.8124 calculate D2E/DX2 analytically ! ! A53 A(1,13,15) 145.5878 calculate D2E/DX2 analytically ! ! A54 A(1,13,16) 82.2777 calculate D2E/DX2 analytically ! ! A55 A(2,13,15) 126.6019 calculate D2E/DX2 analytically ! ! A56 A(5,13,12) 97.4989 calculate D2E/DX2 analytically ! ! A57 A(5,13,15) 123.4391 calculate D2E/DX2 analytically ! ! A58 A(5,13,16) 113.7372 calculate D2E/DX2 analytically ! ! A59 A(12,13,15) 133.9512 calculate D2E/DX2 analytically ! ! A60 A(12,13,16) 111.0016 calculate D2E/DX2 analytically ! ! A61 A(15,13,16) 73.4651 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 95.18 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -6.41 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,16) -133.1859 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -4.44 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -106.03 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,16) 127.1941 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,5) -86.7791 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,6) 171.6309 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,16) 44.8551 calculate D2E/DX2 analytically ! ! D10 D(8,1,2,5) -107.5738 calculate D2E/DX2 analytically ! ! D11 D(8,1,2,6) 150.8362 calculate D2E/DX2 analytically ! ! D12 D(8,1,2,16) 24.0603 calculate D2E/DX2 analytically ! ! D13 D(11,1,2,5) -137.5935 calculate D2E/DX2 analytically ! ! D14 D(11,1,2,6) 120.8165 calculate D2E/DX2 analytically ! ! D15 D(11,1,2,16) -5.9593 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,9) 122.1555 calculate D2E/DX2 analytically ! ! D17 D(3,1,7,9) -60.1392 calculate D2E/DX2 analytically ! ! D18 D(11,1,7,9) -123.1156 calculate D2E/DX2 analytically ! ! D19 D(13,1,7,9) 136.749 calculate D2E/DX2 analytically ! ! D20 D(2,1,8,10) -133.4867 calculate D2E/DX2 analytically ! ! D21 D(12,1,8,10) -158.4955 calculate D2E/DX2 analytically ! ! D22 D(13,1,8,10) -137.5191 calculate D2E/DX2 analytically ! ! D23 D(3,1,12,14) -103.1477 calculate D2E/DX2 analytically ! ! D24 D(4,1,12,14) -44.2453 calculate D2E/DX2 analytically ! ! D25 D(8,1,12,14) -121.4048 calculate D2E/DX2 analytically ! ! D26 D(11,1,12,14) -149.9981 calculate D2E/DX2 analytically ! ! D27 D(3,1,13,5) 97.6485 calculate D2E/DX2 analytically ! ! D28 D(3,1,13,15) 9.5353 calculate D2E/DX2 analytically ! ! D29 D(3,1,13,16) -35.5424 calculate D2E/DX2 analytically ! ! D30 D(4,1,13,5) -82.656 calculate D2E/DX2 analytically ! ! D31 D(4,1,13,15) -170.7693 calculate D2E/DX2 analytically ! ! D32 D(4,1,13,16) 144.1531 calculate D2E/DX2 analytically ! ! D33 D(7,1,13,5) -131.858 calculate D2E/DX2 analytically ! ! D34 D(7,1,13,15) 140.0287 calculate D2E/DX2 analytically ! ! D35 D(7,1,13,16) 94.9511 calculate D2E/DX2 analytically ! ! D36 D(8,1,13,5) -154.782 calculate D2E/DX2 analytically ! ! D37 D(8,1,13,15) 117.1048 calculate D2E/DX2 analytically ! ! D38 D(8,1,13,16) 72.0272 calculate D2E/DX2 analytically ! ! D39 D(11,1,13,5) 177.4143 calculate D2E/DX2 analytically ! ! D40 D(11,1,13,15) 89.301 calculate D2E/DX2 analytically ! ! D41 D(11,1,13,16) 44.2234 calculate D2E/DX2 analytically ! ! D42 D(5,2,12,7) 124.9712 calculate D2E/DX2 analytically ! ! D43 D(5,2,12,14) -10.9145 calculate D2E/DX2 analytically ! ! D44 D(6,2,12,7) -162.4886 calculate D2E/DX2 analytically ! ! D45 D(6,2,12,14) 61.6257 calculate D2E/DX2 analytically ! ! D46 D(16,2,12,7) -101.7662 calculate D2E/DX2 analytically ! ! D47 D(16,2,12,14) 122.3481 calculate D2E/DX2 analytically ! ! D48 D(6,2,13,15) -10.6969 calculate D2E/DX2 analytically ! ! D49 D(1,4,7,8) -70.8597 calculate D2E/DX2 analytically ! ! D50 D(9,7,8,3) 128.9859 calculate D2E/DX2 analytically ! ! D51 D(9,7,8,10) -42.9 calculate D2E/DX2 analytically ! ! D52 D(9,7,8,11) -129.8042 calculate D2E/DX2 analytically ! ! D53 D(12,7,8,3) -51.3999 calculate D2E/DX2 analytically ! ! D54 D(12,7,8,10) 136.7142 calculate D2E/DX2 analytically ! ! D55 D(12,7,8,11) 49.81 calculate D2E/DX2 analytically ! ! D56 D(4,7,12,2) -21.7805 calculate D2E/DX2 analytically ! ! D57 D(4,7,12,13) -64.2261 calculate D2E/DX2 analytically ! ! D58 D(4,7,12,14) 126.1928 calculate D2E/DX2 analytically ! ! D59 D(8,7,12,2) 32.3957 calculate D2E/DX2 analytically ! ! D60 D(8,7,12,13) -10.0499 calculate D2E/DX2 analytically ! ! D61 D(8,7,12,14) -179.6309 calculate D2E/DX2 analytically ! ! D62 D(9,7,12,2) -147.9734 calculate D2E/DX2 analytically ! ! D63 D(9,7,12,13) 169.581 calculate D2E/DX2 analytically ! ! D64 D(9,7,12,14) -0.0001 calculate D2E/DX2 analytically ! ! D65 D(7,12,13,5) 84.0313 calculate D2E/DX2 analytically ! ! D66 D(7,12,13,15) -121.9517 calculate D2E/DX2 analytically ! ! D67 D(7,12,13,16) -35.01 calculate D2E/DX2 analytically ! ! D68 D(14,12,13,5) -106.177 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,15) 47.84 calculate D2E/DX2 analytically ! ! D70 D(14,12,13,16) 134.7817 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325353 1.056569 0.883384 2 6 0 -0.212410 0.645916 0.291122 3 1 0 -2.262754 0.485496 0.846716 4 1 0 -1.990530 1.809738 0.440149 5 1 0 0.082746 0.977894 -0.713300 6 1 0 -0.123335 -0.338292 -0.188027 7 6 0 -0.577211 3.325387 2.078237 8 6 0 -1.466796 2.461622 2.570341 9 1 0 -0.768715 4.410912 2.162550 10 1 0 -1.950376 2.604650 3.538609 11 1 0 -1.183073 1.632701 3.243497 12 6 0 0.670062 2.983729 1.423637 13 6 0 1.333053 1.853538 1.287714 14 1 0 1.268065 3.852988 1.093595 15 1 0 2.248766 1.557755 1.533302 16 1 0 1.211867 1.121101 2.333116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.411743 0.000000 5 H 2.130336 1.098267 2.859628 2.514136 0.000000 6 H 2.130353 1.098263 2.515240 2.914628 1.432036 7 C 2.671128 3.241362 3.524582 2.641590 3.706608 8 C 2.200000 3.172556 2.740347 2.288442 3.922349 9 H 3.632867 4.241098 4.401415 3.350463 4.558630 10 H 3.136468 4.171731 3.440157 3.199055 4.985845 11 H 2.433579 3.260744 2.868161 2.922685 4.205629 12 C 2.826216 2.743486 3.895563 3.069895 2.989115 13 C 2.804596 2.200000 3.872446 3.430232 2.516759 14 H 3.819681 3.622303 4.885451 3.901321 3.596667 15 H 3.667138 2.903764 4.687744 4.385215 3.174130 16 H 2.922905 2.534582 3.832280 3.783239 3.252088 6 7 8 9 10 6 H 0.000000 7 C 4.331801 0.000000 8 C 4.153672 1.334023 0.000000 9 H 5.338226 1.105508 2.110295 0.000000 10 H 5.087907 2.130195 1.091720 2.559774 0.000000 11 H 4.096732 2.142449 1.104875 3.009751 1.273001 12 C 3.776607 1.449456 2.480663 2.157064 3.388732 13 C 3.017116 2.537790 3.139116 3.423877 4.051124 14 H 4.598410 2.157064 3.405311 2.366942 4.230225 15 H 3.490677 3.377517 3.962048 4.200196 4.769700 16 H 3.204490 2.850376 3.004747 3.843782 3.695120 11 12 13 14 15 11 H 0.000000 12 C 2.927675 0.000000 13 C 3.194487 1.317332 0.000000 14 H 3.944596 1.105508 2.009903 0.000000 15 H 3.835089 2.130195 0.993142 2.534406 0.000000 16 H 2.612712 2.142449 1.282192 3.000463 1.380409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913625 -1.193816 -0.124177 2 6 0 1.757882 -0.172530 -0.076669 3 1 0 1.241670 -2.239179 -0.048064 4 1 0 0.512398 -1.588956 -1.067079 5 1 0 2.167787 0.301220 -0.978738 6 1 0 2.826702 -0.295661 0.143888 7 6 0 -1.469066 -0.004404 -0.331557 8 6 0 -1.236669 -1.135108 0.337111 9 1 0 -2.385697 0.087698 -0.942664 10 1 0 -2.017402 -1.661417 0.889657 11 1 0 -0.974633 -1.149534 1.410367 12 6 0 -0.619973 1.170285 -0.340044 13 6 0 0.430970 1.524193 0.371033 14 1 0 -0.999140 2.005948 -0.956523 15 1 0 0.638345 2.299988 0.955386 16 1 0 0.329353 1.108175 1.579594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3610874 3.5777471 2.2476152 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5287977400 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.385896276451 A.U. after 16 cycles Convg = 0.4166D-08 -V/T = 1.0181 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.77D-02 Max=9.18D-02 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.63D-03 Max=3.28D-02 LinEq1: Iter= 2 NonCon= 48 RMS=9.46D-04 Max=9.69D-03 LinEq1: Iter= 3 NonCon= 48 RMS=2.32D-04 Max=1.75D-03 LinEq1: Iter= 4 NonCon= 48 RMS=3.70D-05 Max=2.85D-04 LinEq1: Iter= 5 NonCon= 44 RMS=6.67D-06 Max=4.12D-05 LinEq1: Iter= 6 NonCon= 5 RMS=1.49D-06 Max=1.18D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.45D-07 Max=1.69D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.35387 -1.19845 -1.14548 -0.89557 -0.81868 Alpha occ. eigenvalues -- -0.71308 -0.60651 -0.56687 -0.55244 -0.51394 Alpha occ. eigenvalues -- -0.49431 -0.44724 -0.40226 -0.39171 -0.37599 Alpha occ. eigenvalues -- -0.33073 -0.31182 Alpha virt. eigenvalues -- 0.00257 0.01484 0.08362 0.10913 0.12491 Alpha virt. eigenvalues -- 0.13174 0.16471 0.17577 0.18635 0.18707 Alpha virt. eigenvalues -- 0.19522 0.19842 0.20249 0.21083 0.21795 Alpha virt. eigenvalues -- 0.22517 0.22831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.179766 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.198986 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897156 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.915926 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.911751 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.899648 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.084971 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.224506 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.884377 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.880045 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.910290 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.132030 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.172254 0.000000 0.000000 0.000000 14 H 0.000000 0.899190 0.000000 0.000000 15 H 0.000000 0.000000 0.845193 0.000000 16 H 0.000000 0.000000 0.000000 0.963910 Mulliken atomic charges: 1 1 C -0.179766 2 C -0.198986 3 H 0.102844 4 H 0.084074 5 H 0.088249 6 H 0.100352 7 C -0.084971 8 C -0.224506 9 H 0.115623 10 H 0.119955 11 H 0.089710 12 C -0.132030 13 C -0.172254 14 H 0.100810 15 H 0.154807 16 H 0.036090 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007151 2 C -0.010385 7 C 0.030653 8 C -0.014842 12 C -0.031219 13 C 0.018643 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.179766 2 C -0.198986 3 H 0.102844 4 H 0.084074 5 H 0.088249 6 H 0.100352 7 C -0.084971 8 C -0.224506 9 H 0.115623 10 H 0.119955 11 H 0.089710 12 C -0.132030 13 C -0.172254 14 H 0.100810 15 H 0.154807 16 H 0.036090 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007151 2 C -0.010385 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.030653 8 C -0.014842 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.031219 13 C 0.018643 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1953 Y= -0.0269 Z= 0.4194 Tot= 0.4635 N-N= 1.405287977400D+02 E-N=-2.367727372835D+02 KE=-2.127514504279D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.368 10.638 64.798 5.952 -5.800 32.298 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.079944377 0.005270811 -0.035239092 2 6 0.017725086 -0.014163667 -0.054541429 3 1 0.002857766 -0.041004558 0.042835672 4 1 0.017914738 0.046279147 -0.002575813 5 1 0.019132274 0.048560684 0.000634070 6 1 0.012383117 -0.037612327 0.042687453 7 6 0.044085830 0.010489410 -0.034012621 8 6 0.035349176 -0.025311867 0.066781054 9 1 -0.002772143 0.000679248 -0.007190260 10 1 -0.059103918 0.041503547 -0.007874139 11 1 0.027964024 -0.047264652 -0.030876728 12 6 -0.028105244 0.071273306 0.008122835 13 6 -0.071208301 -0.074013788 0.104575785 14 1 -0.007447402 0.011054775 -0.010278159 15 1 0.103458997 -0.009933885 -0.039719781 16 1 -0.032289622 0.014193818 -0.043328846 ------------------------------------------------------------------- Cartesian Forces: Max 0.104575785 RMS 0.042163283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088529451 RMS 0.013285490 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05277 -0.01110 -0.00558 -0.00326 -0.00104 Eigenvalues --- 0.00011 0.00140 0.00299 0.00718 0.00871 Eigenvalues --- 0.00928 0.01061 0.01176 0.01361 0.01425 Eigenvalues --- 0.01534 0.01684 0.01751 0.01863 0.02244 Eigenvalues --- 0.02450 0.03010 0.03629 0.03770 0.05668 Eigenvalues --- 0.06064 0.07240 0.08034 0.12173 0.22968 Eigenvalues --- 0.25038 0.27125 0.29563 0.31811 0.35150 Eigenvalues --- 0.35521 0.36008 0.37390 0.51867 0.53973 Eigenvalues --- 0.60416 0.62377 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R8 A42 1 0.33426 0.31294 0.26237 0.16416 -0.16387 R11 A40 A39 A11 A44 1 0.16248 -0.16068 0.15992 -0.15133 0.14960 RFO step: Lambda0=9.553019634D-04 Lambda=-1.06943687D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.02653089 RMS(Int)= 0.00189991 Iteration 2 RMS(Cart)= 0.00091994 RMS(Int)= 0.00143682 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00143681 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.03549 0.00000 0.01135 0.01211 2.51773 R2 2.07542 0.01150 0.00000 0.00516 0.00535 2.08078 R3 2.07542 0.01720 0.00000 0.00549 0.00548 2.08089 R4 5.04770 0.00818 0.00000 0.02484 0.02312 5.07082 R5 4.15740 0.00116 0.00000 0.00708 0.00626 4.16365 R6 4.59880 -0.01130 0.00000 -0.00475 -0.00260 4.59620 R7 5.34077 0.01142 0.00000 0.04371 0.04388 5.38466 R8 5.29992 0.00835 0.00000 0.04155 0.04226 5.34218 R9 2.07542 0.01194 0.00000 0.00597 0.00631 2.08173 R10 2.07542 0.01609 0.00000 0.00832 0.00832 2.08374 R11 5.18444 0.02062 0.00000 0.06878 0.06794 5.25238 R12 4.15740 -0.01056 0.00000 0.07387 0.07420 4.23160 R13 4.78967 -0.02594 0.00000 -0.01672 -0.01579 4.77388 R14 5.17851 0.00791 0.00000 0.05474 0.05435 5.23285 R15 4.99188 -0.00928 0.00000 -0.05234 -0.05280 4.93908 R16 4.32453 -0.00149 0.00000 -0.01047 -0.01006 4.31447 R17 4.75598 -0.00549 0.00000 -0.00540 -0.00532 4.75066 R18 2.52094 0.03182 0.00000 0.01108 0.01207 2.53301 R19 2.08911 0.00060 0.00000 -0.00152 -0.00152 2.08759 R20 2.73907 -0.02414 0.00000 -0.00659 -0.00842 2.73065 R21 2.06305 0.02463 0.00000 0.00433 0.00433 2.06738 R22 2.08791 0.01918 0.00000 0.01457 0.01481 2.10272 R23 2.48940 0.05113 0.00000 0.01615 0.01558 2.50497 R24 2.08911 0.00773 0.00000 0.00199 0.00199 2.09109 R25 1.87677 0.08853 0.00000 0.04354 0.04354 1.92031 R26 2.42299 -0.02849 0.00000 -0.05957 -0.06016 2.36284 A1 2.14180 -0.00264 0.00000 -0.02693 -0.02677 2.11503 A2 2.14183 -0.00112 0.00000 0.01075 0.01032 2.15216 A3 1.80059 -0.00430 0.00000 0.00578 0.00493 1.80552 A4 2.20717 -0.00090 0.00000 -0.01312 -0.01421 2.19295 A5 2.04592 -0.01147 0.00000 -0.05385 -0.05310 1.99281 A6 1.39607 0.01713 0.00000 0.04406 0.04412 1.44019 A7 2.34013 0.00666 0.00000 0.02072 0.02136 2.36148 A8 1.77765 0.00149 0.00000 0.05092 0.05011 1.82776 A9 2.87084 0.00071 0.00000 0.01543 0.01577 2.88661 A10 2.86361 -0.01335 0.00000 -0.01380 -0.01382 2.84979 A11 1.83843 0.00570 0.00000 0.01180 0.00987 1.84830 A12 1.60795 -0.01378 0.00000 -0.04008 -0.03952 1.56843 A13 2.02350 -0.00379 0.00000 -0.03028 -0.03038 1.99313 A14 0.86153 0.00720 0.00000 -0.00715 -0.00648 0.85504 A15 0.96266 0.00172 0.00000 -0.01039 -0.01098 0.95168 A16 1.00430 0.00028 0.00000 -0.01169 -0.01174 0.99256 A17 1.33760 0.00322 0.00000 -0.02765 -0.02837 1.30923 A18 1.17223 -0.00143 0.00000 -0.03235 -0.03169 1.14054 A19 1.30518 -0.00678 0.00000 -0.06004 -0.05961 1.24556 A20 2.14180 -0.00667 0.00000 0.00366 0.00301 2.14481 A21 2.14183 0.00653 0.00000 -0.00176 -0.00215 2.13968 A22 1.62456 -0.00457 0.00000 -0.01385 -0.01400 1.61056 A23 1.42032 0.01179 0.00000 0.03339 0.03370 1.45402 A24 1.60431 -0.00937 0.00000 -0.04935 -0.04885 1.55546 A25 2.12836 -0.00149 0.00000 -0.04809 -0.04854 2.07982 A26 2.73291 0.00024 0.00000 0.01450 0.01423 2.74714 A27 2.25566 -0.00801 0.00000 0.02153 0.02142 2.27708 A28 2.06454 -0.00457 0.00000 0.02961 0.02966 2.09420 A29 0.83242 0.00436 0.00000 -0.01050 -0.01090 0.82152 A30 2.53156 -0.00231 0.00000 -0.03067 -0.03194 2.49962 A31 2.11531 -0.00574 0.00000 -0.03247 -0.03355 2.08177 A32 1.61591 0.00494 0.00000 0.00678 0.00758 1.62349 A33 2.08534 0.00076 0.00000 0.01190 0.01195 2.09729 A34 2.19913 0.00226 0.00000 -0.01646 -0.01604 2.18310 A35 1.99870 -0.00303 0.00000 0.00456 0.00409 2.00279 A36 2.48527 0.00428 0.00000 -0.06926 -0.07154 2.41372 A37 0.54064 0.00955 0.00000 0.01071 0.01060 0.55124 A38 2.01372 -0.00279 0.00000 -0.00417 -0.00489 2.00883 A39 2.12195 -0.00070 0.00000 -0.07511 -0.07562 2.04633 A40 1.48749 -0.00738 0.00000 0.01570 0.01563 1.50311 A41 2.43647 -0.00291 0.00000 -0.08286 -0.08404 2.35243 A42 1.99565 -0.00190 0.00000 0.01217 0.01095 2.00660 A43 2.13853 0.00172 0.00000 0.06746 0.06396 2.20249 A44 2.14038 -0.01205 0.00000 -0.03878 -0.03644 2.10394 A45 1.23626 0.02961 0.00000 0.06582 0.07183 1.30809 A46 2.60806 -0.00145 0.00000 -0.02067 -0.02075 2.58731 A47 1.68152 0.00634 0.00000 -0.00732 -0.00781 1.67371 A48 2.37573 -0.00155 0.00000 -0.00654 -0.00681 2.36893 A49 2.32116 -0.00827 0.00000 -0.02379 -0.02456 2.29660 A50 1.99870 -0.00449 0.00000 0.00001 0.00031 1.99901 A51 1.95148 0.01234 0.00000 0.02282 0.02333 1.97480 A52 0.81703 0.00706 0.00000 -0.00007 -0.00014 0.81690 A53 2.54099 0.01057 0.00000 0.00744 0.00652 2.54750 A54 1.43602 -0.00607 0.00000 -0.02529 -0.02583 1.41018 A55 2.20962 0.00252 0.00000 -0.00811 -0.00831 2.20131 A56 1.70168 -0.00823 0.00000 -0.01523 -0.01542 1.68626 A57 2.15442 -0.00057 0.00000 -0.01777 -0.01779 2.13662 A58 1.98509 0.00425 0.00000 -0.01776 -0.01839 1.96670 A59 2.33789 -0.00181 0.00000 0.01129 0.01041 2.34830 A60 1.93734 0.00170 0.00000 0.01128 0.01093 1.94828 A61 1.28221 0.01665 0.00000 0.04808 0.04793 1.33014 D1 1.66120 0.02020 0.00000 0.06918 0.06844 1.72965 D2 -0.11188 0.00350 0.00000 0.02008 0.01931 -0.09257 D3 -2.32453 0.00975 0.00000 -0.00603 -0.00653 -2.33106 D4 -0.07749 -0.00111 0.00000 0.01932 0.01911 -0.05838 D5 -1.85057 -0.01781 0.00000 -0.02978 -0.03002 -1.88060 D6 2.21996 -0.01156 0.00000 -0.05589 -0.05586 2.16410 D7 -1.51458 0.01337 0.00000 0.05878 0.05845 -1.45613 D8 2.99552 -0.00333 0.00000 0.00968 0.00932 3.00484 D9 0.78287 0.00292 0.00000 -0.01643 -0.01652 0.76635 D10 -1.87752 0.00674 0.00000 0.03451 0.03476 -1.84276 D11 2.63259 -0.00997 0.00000 -0.01460 -0.01438 2.61821 D12 0.41993 -0.00371 0.00000 -0.04070 -0.04021 0.37972 D13 -2.40146 0.00592 0.00000 0.05780 0.05893 -2.34253 D14 2.10865 -0.01079 0.00000 0.00870 0.00979 2.11844 D15 -0.10401 -0.00453 0.00000 -0.01741 -0.01604 -0.12005 D16 2.13201 0.00356 0.00000 0.01857 0.01810 2.15011 D17 -1.04963 -0.00477 0.00000 0.00488 0.00440 -1.04523 D18 -2.14877 -0.00903 0.00000 -0.05663 -0.05575 -2.20452 D19 2.38672 0.00954 0.00000 0.02137 0.02129 2.40801 D20 -2.32978 -0.01457 0.00000 -0.07445 -0.06907 -2.39885 D21 -2.76627 -0.02383 0.00000 -0.11637 -0.11069 -2.87696 D22 -2.40016 -0.01338 0.00000 -0.09716 -0.09148 -2.49164 D23 -1.80027 -0.00766 0.00000 0.00916 0.00876 -1.79150 D24 -0.77223 0.00688 0.00000 -0.00187 -0.00169 -0.77392 D25 -2.11891 0.00260 0.00000 -0.01496 -0.01552 -2.13443 D26 -2.61796 -0.00531 0.00000 -0.03442 -0.03408 -2.65204 D27 1.70429 0.00545 0.00000 -0.00930 -0.00934 1.69495 D28 0.16642 0.00652 0.00000 0.03414 0.03399 0.20042 D29 -0.62033 -0.00299 0.00000 -0.01429 -0.01424 -0.63457 D30 -1.44262 0.00284 0.00000 -0.02997 -0.02930 -1.47192 D31 -2.98049 0.00391 0.00000 0.01348 0.01404 -2.96645 D32 2.51595 -0.00561 0.00000 -0.03496 -0.03420 2.48175 D33 -2.30136 0.01258 0.00000 0.00724 0.00715 -2.29421 D34 2.44396 0.01365 0.00000 0.05069 0.05049 2.49445 D35 1.65721 0.00413 0.00000 0.00225 0.00225 1.65946 D36 -2.70145 0.00422 0.00000 -0.01492 -0.01537 -2.71682 D37 2.04386 0.00529 0.00000 0.02853 0.02797 2.07183 D38 1.25711 -0.00422 0.00000 -0.01991 -0.02027 1.23684 D39 3.09646 -0.00129 0.00000 -0.02228 -0.02219 3.07428 D40 1.55860 -0.00022 0.00000 0.02117 0.02115 1.57975 D41 0.77184 -0.00973 0.00000 -0.02727 -0.02709 0.74476 D42 2.18116 -0.00178 0.00000 0.02770 0.02809 2.20925 D43 -0.19049 -0.00156 0.00000 0.04753 0.04797 -0.14252 D44 -2.83596 0.00624 0.00000 -0.01413 -0.01416 -2.85012 D45 1.07557 0.00646 0.00000 0.00570 0.00572 1.08130 D46 -1.77616 0.00375 0.00000 0.02052 0.02068 -1.75548 D47 2.13538 0.00397 0.00000 0.04034 0.04055 2.17593 D48 -0.18670 0.01918 0.00000 0.03199 0.03163 -0.15507 D49 -1.23673 0.00800 0.00000 0.04314 0.04272 -1.19402 D50 2.25123 -0.00156 0.00000 -0.04790 -0.04912 2.20210 D51 -0.74875 0.01236 0.00000 0.05148 0.05831 -0.69044 D52 -2.26551 -0.02085 0.00000 -0.05373 -0.05392 -2.31943 D53 -0.89710 -0.00324 0.00000 -0.04763 -0.04765 -0.94474 D54 2.38611 0.01068 0.00000 0.05175 0.05979 2.44590 D55 0.86935 -0.02254 0.00000 -0.05345 -0.05244 0.81690 D56 -0.38014 -0.00548 0.00000 -0.01035 -0.01009 -0.39023 D57 -1.12096 -0.00719 0.00000 -0.03193 -0.03143 -1.15239 D58 2.20248 -0.00535 0.00000 -0.02739 -0.02748 2.17500 D59 0.56541 0.00104 0.00000 0.02139 0.02148 0.58689 D60 -0.17540 -0.00068 0.00000 -0.00019 0.00013 -0.17527 D61 -3.13515 0.00116 0.00000 0.00434 0.00409 -3.13107 D62 -2.58262 -0.00056 0.00000 0.02168 0.02292 -2.55971 D63 2.95975 -0.00227 0.00000 0.00010 0.00157 2.96132 D64 0.00000 -0.00043 0.00000 0.00463 0.00552 0.00552 D65 1.46662 0.01466 0.00000 0.03265 0.03167 1.49829 D66 -2.12846 -0.01133 0.00000 -0.02666 -0.02744 -2.15590 D67 -0.61104 0.01345 0.00000 0.05644 0.05646 -0.55458 D68 -1.85314 0.01160 0.00000 0.02657 0.02604 -1.82710 D69 0.83497 -0.01439 0.00000 -0.03275 -0.03307 0.80189 D70 2.35239 0.01039 0.00000 0.05035 0.05083 2.40321 Item Value Threshold Converged? Maximum Force 0.088529 0.000450 NO RMS Force 0.013285 0.000300 NO Maximum Displacement 0.198337 0.001800 NO RMS Displacement 0.026359 0.001200 NO Predicted change in Energy=-3.747995D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344397 1.062420 0.878068 2 6 0 -0.230664 0.626754 0.290799 3 1 0 -2.278256 0.480880 0.831842 4 1 0 -1.983723 1.851387 0.452218 5 1 0 0.106515 0.987035 -0.694107 6 1 0 -0.161171 -0.362633 -0.191026 7 6 0 -0.570918 3.336893 2.073455 8 6 0 -1.436589 2.451175 2.586118 9 1 0 -0.781824 4.419460 2.136231 10 1 0 -1.991443 2.558022 3.522909 11 1 0 -1.078118 1.618186 3.230904 12 6 0 0.673382 2.999795 1.420688 13 6 0 1.332897 1.854190 1.321813 14 1 0 1.259696 3.870813 1.071348 15 1 0 2.272526 1.549676 1.560557 16 1 0 1.166095 1.137652 2.332827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332326 0.000000 3 H 1.101099 2.122885 0.000000 4 H 1.101161 2.144528 1.452293 0.000000 5 H 2.140693 1.101605 2.876083 2.535797 0.000000 6 H 2.138636 1.102665 2.497964 2.938936 1.465043 7 C 2.683365 3.261670 3.551537 2.613648 3.693257 8 C 2.203310 3.170372 2.769107 2.283119 3.909572 9 H 3.628936 4.253706 4.410573 3.297796 4.536684 10 H 3.106554 4.156522 3.411542 3.150958 4.965144 11 H 2.432205 3.216417 2.913640 2.931826 4.148183 12 C 2.849438 2.779438 3.924773 3.052374 2.974038 13 C 2.826962 2.239266 3.894416 3.428727 2.513942 14 H 3.834805 3.654361 4.905723 3.870552 3.572511 15 H 3.712862 2.954663 4.731065 4.408526 3.176740 16 H 2.902508 2.526228 3.814166 3.737307 3.210564 6 7 8 9 10 6 H 0.000000 7 C 4.356863 0.000000 8 C 4.154123 1.340411 0.000000 9 H 5.354414 1.104705 2.122559 0.000000 10 H 5.066896 2.173809 1.094009 2.617443 0.000000 11 H 4.058823 2.133282 1.112710 3.022124 1.342654 12 C 3.820998 1.445000 2.472082 2.155244 3.422834 13 C 3.071681 2.527427 3.102403 3.422854 4.048634 14 H 4.640530 2.154167 3.402917 2.367021 4.278256 15 H 3.556382 3.397408 3.952468 4.230380 4.800939 16 H 3.222161 2.814453 2.926339 3.821426 3.661118 11 12 13 14 15 11 H 0.000000 12 C 2.872887 0.000000 13 C 3.084366 1.325574 0.000000 14 H 3.899152 1.106559 2.033436 0.000000 15 H 3.744538 2.163254 1.016184 2.579308 0.000000 16 H 2.464538 2.131277 1.250359 3.011687 1.410799 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996863 -1.141516 -0.138643 2 6 0 1.782263 -0.067029 -0.077678 3 1 0 1.413893 -2.157645 -0.061278 4 1 0 0.585694 -1.537364 -1.080343 5 1 0 2.123485 0.476091 -0.973290 6 1 0 2.862011 -0.131881 0.136350 7 6 0 -1.468731 -0.101744 -0.339067 8 6 0 -1.147125 -1.195210 0.366344 9 1 0 -2.377250 -0.093866 -0.967482 10 1 0 -1.844052 -1.846628 0.901885 11 1 0 -0.855733 -1.112052 1.436997 12 6 0 -0.711404 1.128795 -0.355001 13 6 0 0.302556 1.547565 0.389085 14 1 0 -1.141925 1.925092 -0.991426 15 1 0 0.467951 2.360287 0.976247 16 1 0 0.239394 1.092805 1.552099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3375822 3.5472016 2.2458592 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.3206030787 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.348564080107 A.U. after 15 cycles Convg = 0.5951D-08 -V/T = 1.0164 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.070241744 0.002248387 -0.041130378 2 6 0.007628053 -0.010452591 -0.055243417 3 1 0.003495253 -0.036815767 0.041007094 4 1 0.019876412 0.040475275 0.000303057 5 1 0.019239942 0.044015963 0.005827647 6 1 0.010192420 -0.032919583 0.042211505 7 6 0.030384869 0.007030714 -0.026994043 8 6 0.039033388 -0.024134470 0.068391107 9 1 -0.003648291 0.000151444 -0.007111245 10 1 -0.052596237 0.036130542 -0.014072375 11 1 0.024937294 -0.036942062 -0.031418015 12 6 -0.015106383 0.057062298 0.005019820 13 6 -0.057630115 -0.062587452 0.106288231 14 1 -0.007189774 0.007877367 -0.010089520 15 1 0.081786772 -0.003188006 -0.042947975 16 1 -0.030161860 0.012047940 -0.040041493 ------------------------------------------------------------------- Cartesian Forces: Max 0.106288231 RMS 0.038051033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066490368 RMS 0.010933280 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05282 -0.00924 -0.00563 -0.00312 -0.00104 Eigenvalues --- 0.00010 0.00142 0.00299 0.00718 0.00874 Eigenvalues --- 0.00928 0.01061 0.01177 0.01364 0.01422 Eigenvalues --- 0.01550 0.01685 0.01749 0.01890 0.02242 Eigenvalues --- 0.02440 0.03032 0.03610 0.03763 0.05662 Eigenvalues --- 0.06042 0.07222 0.08029 0.12202 0.22963 Eigenvalues --- 0.25029 0.27111 0.29540 0.31809 0.35149 Eigenvalues --- 0.35518 0.36005 0.37393 0.51844 0.53932 Eigenvalues --- 0.60392 0.62339 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R11 R8 1 0.33586 0.31794 0.26586 0.16452 0.16449 A42 A40 A39 D67 A11 1 -0.16189 -0.16135 0.15917 0.14753 -0.14705 RFO step: Lambda0=2.369322303D-04 Lambda=-9.34449975D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.02652736 RMS(Int)= 0.00189012 Iteration 2 RMS(Cart)= 0.00102388 RMS(Int)= 0.00147730 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00147729 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00147729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51773 0.02665 0.00000 0.01060 0.01133 2.52906 R2 2.08078 0.00836 0.00000 0.00386 0.00416 2.08494 R3 2.08089 0.01301 0.00000 0.00319 0.00322 2.08411 R4 5.07082 0.00652 0.00000 0.01309 0.01120 5.08203 R5 4.16365 0.00090 0.00000 -0.01122 -0.01206 4.15160 R6 4.59620 -0.01093 0.00000 0.00110 0.00325 4.59945 R7 5.38466 0.01029 0.00000 0.04367 0.04414 5.42880 R8 5.34218 0.00616 0.00000 0.04449 0.04520 5.38738 R9 2.08173 0.00935 0.00000 0.00466 0.00507 2.08680 R10 2.08374 0.01174 0.00000 0.00579 0.00579 2.08953 R11 5.25238 0.01642 0.00000 0.06234 0.06164 5.31401 R12 4.23160 -0.00714 0.00000 0.06902 0.06920 4.30080 R13 4.77388 -0.02322 0.00000 -0.02285 -0.02207 4.75181 R14 5.23285 0.00812 0.00000 0.03700 0.03664 5.26949 R15 4.93908 -0.00993 0.00000 -0.05422 -0.05457 4.88451 R16 4.31447 -0.00083 0.00000 -0.01159 -0.01130 4.30316 R17 4.75066 -0.00582 0.00000 -0.01712 -0.01710 4.73356 R18 2.53301 0.02375 0.00000 0.00980 0.01089 2.54390 R19 2.08759 0.00044 0.00000 -0.00172 -0.00172 2.08587 R20 2.73065 -0.01778 0.00000 -0.00729 -0.00916 2.72150 R21 2.06738 0.01815 0.00000 0.00139 0.00139 2.06876 R22 2.10272 0.01470 0.00000 0.01096 0.01105 2.11376 R23 2.50497 0.03828 0.00000 0.01214 0.01139 2.51637 R24 2.09109 0.00558 0.00000 0.00084 0.00084 2.09194 R25 1.92031 0.06649 0.00000 0.03505 0.03505 1.95536 R26 2.36284 -0.02497 0.00000 -0.05369 -0.05419 2.30864 A1 2.11503 -0.00300 0.00000 -0.02454 -0.02437 2.09066 A2 2.15216 -0.00132 0.00000 0.00708 0.00652 2.15867 A3 1.80552 -0.00363 0.00000 0.00327 0.00231 1.80783 A4 2.19295 -0.00210 0.00000 -0.01810 -0.01925 2.17371 A5 1.99281 -0.01101 0.00000 -0.05558 -0.05469 1.93812 A6 1.44019 0.01571 0.00000 0.04282 0.04278 1.48296 A7 2.36148 0.00630 0.00000 0.02068 0.02142 2.38290 A8 1.82776 0.00255 0.00000 0.04983 0.04890 1.87667 A9 2.88661 0.00179 0.00000 0.01566 0.01603 2.90264 A10 2.84979 -0.01139 0.00000 -0.01144 -0.01148 2.83830 A11 1.84830 0.00453 0.00000 0.01412 0.01219 1.86049 A12 1.56843 -0.01205 0.00000 -0.03729 -0.03670 1.53173 A13 1.99313 -0.00435 0.00000 -0.03144 -0.03135 1.96178 A14 0.85504 0.00527 0.00000 -0.00598 -0.00528 0.84976 A15 0.95168 0.00076 0.00000 -0.01058 -0.01121 0.94047 A16 0.99256 -0.00014 0.00000 -0.01161 -0.01168 0.98088 A17 1.30923 0.00081 0.00000 -0.02844 -0.02911 1.28012 A18 1.14054 -0.00185 0.00000 -0.03123 -0.03048 1.11005 A19 1.24556 -0.00767 0.00000 -0.05785 -0.05722 1.18835 A20 2.14481 -0.00652 0.00000 0.00186 0.00146 2.14627 A21 2.13968 0.00539 0.00000 -0.00520 -0.00564 2.13405 A22 1.61056 -0.00388 0.00000 -0.00711 -0.00729 1.60327 A23 1.45402 0.01126 0.00000 0.03322 0.03360 1.48762 A24 1.55546 -0.00955 0.00000 -0.04807 -0.04760 1.50786 A25 2.07982 -0.00259 0.00000 -0.05123 -0.05147 2.02835 A26 2.74714 -0.00090 0.00000 0.01520 0.01488 2.76202 A27 2.27708 -0.00671 0.00000 0.02224 0.02209 2.29918 A28 2.09420 -0.00375 0.00000 0.02716 0.02722 2.12142 A29 0.82152 0.00287 0.00000 -0.00879 -0.00924 0.81228 A30 2.49962 -0.00297 0.00000 -0.03594 -0.03712 2.46250 A31 2.08177 -0.00552 0.00000 -0.03730 -0.03835 2.04342 A32 1.62349 0.00378 0.00000 0.00899 0.01004 1.63353 A33 2.09729 0.00078 0.00000 0.01343 0.01322 2.11051 A34 2.18310 0.00134 0.00000 -0.01864 -0.01791 2.16519 A35 2.00279 -0.00213 0.00000 0.00523 0.00470 2.00749 A36 2.41372 0.00129 0.00000 -0.07921 -0.08076 2.33296 A37 0.55124 0.00790 0.00000 0.01161 0.01154 0.56279 A38 2.00883 -0.00226 0.00000 -0.00157 -0.00236 2.00647 A39 2.04633 -0.00194 0.00000 -0.08297 -0.08278 1.96355 A40 1.50311 -0.00659 0.00000 0.02474 0.02465 1.52776 A41 2.35243 -0.00419 0.00000 -0.09089 -0.09114 2.26130 A42 2.00660 -0.00300 0.00000 0.01988 0.01890 2.02550 A43 2.20249 0.00110 0.00000 0.06108 0.05531 2.25780 A44 2.10394 -0.00941 0.00000 -0.03253 -0.03053 2.07341 A45 1.30809 0.02689 0.00000 0.07153 0.07671 1.38481 A46 2.58731 -0.00154 0.00000 -0.01822 -0.01811 2.56920 A47 1.67371 0.00404 0.00000 -0.01172 -0.01241 1.66130 A48 2.36893 -0.00090 0.00000 -0.00342 -0.00350 2.36543 A49 2.29660 -0.00836 0.00000 -0.02369 -0.02448 2.27212 A50 1.99901 -0.00315 0.00000 0.00200 0.00238 2.00139 A51 1.97480 0.01112 0.00000 0.02132 0.02178 1.99658 A52 0.81690 0.00509 0.00000 -0.00061 -0.00065 0.81625 A53 2.54750 0.00967 0.00000 0.01633 0.01570 2.56321 A54 1.41018 -0.00646 0.00000 -0.02471 -0.02528 1.38491 A55 2.20131 0.00296 0.00000 0.00267 0.00267 2.20398 A56 1.68626 -0.00740 0.00000 -0.01198 -0.01202 1.67424 A57 2.13662 0.00031 0.00000 -0.00977 -0.00968 2.12694 A58 1.96670 0.00212 0.00000 -0.02261 -0.02319 1.94352 A59 2.34830 -0.00377 0.00000 -0.00233 -0.00331 2.34499 A60 1.94828 0.00193 0.00000 0.01298 0.01265 1.96093 A61 1.33014 0.01602 0.00000 0.04782 0.04776 1.37790 D1 1.72965 0.01800 0.00000 0.06574 0.06494 1.79459 D2 -0.09257 0.00259 0.00000 0.02038 0.01948 -0.07309 D3 -2.33106 0.00779 0.00000 -0.00630 -0.00687 -2.33793 D4 -0.05838 -0.00089 0.00000 0.01930 0.01913 -0.03925 D5 -1.88060 -0.01631 0.00000 -0.02606 -0.02632 -1.90692 D6 2.16410 -0.01110 0.00000 -0.05274 -0.05268 2.11142 D7 -1.45613 0.01195 0.00000 0.05531 0.05499 -1.40114 D8 3.00484 -0.00347 0.00000 0.00995 0.00954 3.01438 D9 0.76635 0.00174 0.00000 -0.01673 -0.01682 0.74954 D10 -1.84276 0.00626 0.00000 0.03012 0.03069 -1.81207 D11 2.61821 -0.00915 0.00000 -0.01524 -0.01477 2.60344 D12 0.37972 -0.00394 0.00000 -0.04193 -0.04112 0.33860 D13 -2.34253 0.00692 0.00000 0.05741 0.05827 -2.28426 D14 2.11844 -0.00849 0.00000 0.01205 0.01281 2.13125 D15 -0.12005 -0.00328 0.00000 -0.01464 -0.01354 -0.13359 D16 2.15011 0.00364 0.00000 0.02404 0.02343 2.17354 D17 -1.04523 -0.00417 0.00000 0.00942 0.00887 -1.03636 D18 -2.20452 -0.00829 0.00000 -0.05205 -0.05100 -2.25553 D19 2.40801 0.00855 0.00000 0.02280 0.02263 2.43064 D20 -2.39885 -0.01336 0.00000 -0.06664 -0.06104 -2.45989 D21 -2.87696 -0.02172 0.00000 -0.11135 -0.10505 -2.98201 D22 -2.49164 -0.01287 0.00000 -0.09356 -0.08736 -2.57900 D23 -1.79150 -0.00820 0.00000 0.01358 0.01322 -1.77828 D24 -0.77392 0.00581 0.00000 0.00609 0.00625 -0.76767 D25 -2.13443 0.00125 0.00000 -0.01554 -0.01600 -2.15043 D26 -2.65204 -0.00530 0.00000 -0.03220 -0.03181 -2.68385 D27 1.69495 0.00542 0.00000 -0.01655 -0.01664 1.67831 D28 0.20042 0.00704 0.00000 0.02188 0.02192 0.22234 D29 -0.63457 -0.00201 0.00000 -0.01306 -0.01303 -0.64760 D30 -1.47192 0.00258 0.00000 -0.02389 -0.02332 -1.49524 D31 -2.96645 0.00420 0.00000 0.01454 0.01524 -2.95121 D32 2.48175 -0.00485 0.00000 -0.02040 -0.01971 2.46204 D33 -2.29421 0.01088 0.00000 0.00321 0.00318 -2.29103 D34 2.49445 0.01250 0.00000 0.04165 0.04174 2.53619 D35 1.65946 0.00345 0.00000 0.00671 0.00679 1.66625 D36 -2.71682 0.00363 0.00000 -0.01987 -0.02023 -2.73705 D37 2.07183 0.00525 0.00000 0.01857 0.01833 2.09016 D38 1.23684 -0.00380 0.00000 -0.01637 -0.01662 1.22023 D39 3.07428 -0.00063 0.00000 -0.02512 -0.02514 3.04913 D40 1.57975 0.00099 0.00000 0.01332 0.01342 1.59316 D41 0.74476 -0.00806 0.00000 -0.02162 -0.02153 0.72323 D42 2.20925 -0.00099 0.00000 0.02937 0.02966 2.23892 D43 -0.14252 -0.00039 0.00000 0.04779 0.04815 -0.09437 D44 -2.85012 0.00630 0.00000 -0.01585 -0.01601 -2.86612 D45 1.08130 0.00690 0.00000 0.00257 0.00248 1.08378 D46 -1.75548 0.00451 0.00000 0.01548 0.01557 -1.73991 D47 2.17593 0.00511 0.00000 0.03389 0.03405 2.20998 D48 -0.15507 0.01714 0.00000 0.03042 0.03028 -0.12479 D49 -1.19402 0.00784 0.00000 0.05098 0.05032 -1.14370 D50 2.20210 -0.00259 0.00000 -0.05690 -0.05798 2.14412 D51 -0.69044 0.01261 0.00000 0.06833 0.07504 -0.61539 D52 -2.31943 -0.01829 0.00000 -0.04498 -0.04570 -2.36514 D53 -0.94474 -0.00375 0.00000 -0.05323 -0.05306 -0.99780 D54 2.44590 0.01145 0.00000 0.07199 0.07997 2.52587 D55 0.81690 -0.01945 0.00000 -0.04131 -0.04078 0.77613 D56 -0.39023 -0.00478 0.00000 -0.01164 -0.01141 -0.40164 D57 -1.15239 -0.00636 0.00000 -0.02632 -0.02586 -1.17825 D58 2.17500 -0.00483 0.00000 -0.02638 -0.02638 2.14862 D59 0.58689 0.00131 0.00000 0.02096 0.02083 0.60772 D60 -0.17527 -0.00028 0.00000 0.00628 0.00638 -0.16889 D61 -3.13107 0.00126 0.00000 0.00622 0.00586 -3.12520 D62 -2.55971 0.00021 0.00000 0.02447 0.02552 -2.53419 D63 2.96132 -0.00137 0.00000 0.00979 0.01107 2.97239 D64 0.00552 0.00016 0.00000 0.00973 0.01055 0.01607 D65 1.49829 0.01219 0.00000 0.02190 0.02087 1.51916 D66 -2.15590 -0.01091 0.00000 -0.03298 -0.03293 -2.18883 D67 -0.55458 0.01290 0.00000 0.04909 0.04897 -0.50562 D68 -1.82710 0.00952 0.00000 0.02043 0.01980 -1.80731 D69 0.80189 -0.01358 0.00000 -0.03445 -0.03400 0.76789 D70 2.40321 0.01023 0.00000 0.04762 0.04790 2.45111 Item Value Threshold Converged? Maximum Force 0.066490 0.000450 NO RMS Force 0.010933 0.000300 NO Maximum Displacement 0.192374 0.001800 NO RMS Displacement 0.026331 0.001200 NO Predicted change in Energy=-3.254309D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365879 1.071479 0.875461 2 6 0 -0.251199 0.610343 0.295846 3 1 0 -2.296855 0.482052 0.819503 4 1 0 -1.975467 1.892442 0.462262 5 1 0 0.128607 0.994705 -0.667204 6 1 0 -0.204686 -0.383012 -0.187604 7 6 0 -0.563528 3.344212 2.068446 8 6 0 -1.401973 2.434078 2.598400 9 1 0 -0.797600 4.422156 2.108499 10 1 0 -2.030173 2.506207 3.492057 11 1 0 -0.976318 1.605677 3.217866 12 6 0 0.679091 3.014449 1.419449 13 6 0 1.332896 1.856299 1.353151 14 1 0 1.255179 3.886291 1.054103 15 1 0 2.294810 1.554238 1.585848 16 1 0 1.127102 1.150089 2.328558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338323 0.000000 3 H 1.103300 2.115509 0.000000 4 H 1.102865 2.155127 1.490004 0.000000 5 H 2.149232 1.104288 2.890671 2.551226 0.000000 6 H 2.143366 1.105731 2.477855 2.955618 1.496397 7 C 2.689293 3.273179 3.571588 2.584770 3.671923 8 C 2.196930 3.154686 2.788494 2.277137 3.883123 9 H 3.615296 4.256077 4.408367 3.239895 4.506641 10 H 3.057174 4.120051 3.363164 3.091821 4.923863 11 H 2.433924 3.170912 2.959475 2.945146 4.085084 12 C 2.872797 2.812055 3.953382 3.036739 2.955760 13 C 2.850880 2.275887 3.917707 3.426405 2.504893 14 H 3.850328 3.684558 4.925528 3.842236 3.548708 15 H 3.760100 3.006195 4.777055 4.428554 3.175178 16 H 2.886629 2.514549 3.800921 3.695955 3.161602 6 7 8 9 10 6 H 0.000000 7 C 4.371582 0.000000 8 C 4.138999 1.346174 0.000000 9 H 5.358477 1.103792 2.134883 0.000000 10 H 5.021941 2.209065 1.094743 2.665395 0.000000 11 H 4.018398 2.124632 1.118556 3.032357 1.413063 12 C 3.860884 1.440154 2.461216 2.153380 3.448787 13 C 3.122915 2.514350 3.060062 3.419530 4.038259 14 H 4.679742 2.151845 3.399151 2.369135 4.317614 15 H 3.625679 3.406906 3.932631 4.249838 4.821344 16 H 3.233439 2.782097 2.849151 3.802543 3.627833 11 12 13 14 15 11 H 0.000000 12 C 2.821227 0.000000 13 C 2.978664 1.331603 0.000000 14 H 3.855210 1.107006 2.053372 0.000000 15 H 3.656009 2.184137 1.034731 2.608076 0.000000 16 H 2.328691 2.122036 1.221680 3.021166 1.441700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083076 -1.075912 -0.153363 2 6 0 1.794405 0.055191 -0.077683 3 1 0 1.593851 -2.050790 -0.075950 4 1 0 0.669671 -1.476690 -1.093993 5 1 0 2.055345 0.661419 -0.963036 6 1 0 2.880648 0.056797 0.128986 7 6 0 -1.456854 -0.213013 -0.344298 8 6 0 -1.036030 -1.254122 0.398119 9 1 0 -2.347376 -0.300400 -0.990589 10 1 0 -1.622329 -2.025892 0.907125 11 1 0 -0.738432 -1.072621 1.460974 12 6 0 -0.810516 1.073727 -0.368593 13 6 0 0.158699 1.563072 0.402337 14 1 0 -1.297322 1.823088 -1.021999 15 1 0 0.260408 2.411965 0.985178 16 1 0 0.148859 1.079476 1.524184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3240132 3.5304186 2.2506768 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2338819221 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.316521891619 A.U. after 15 cycles Convg = 0.4942D-08 -V/T = 1.0149 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061405586 -0.000112302 -0.044829091 2 6 0.000425410 -0.006200310 -0.055521948 3 1 0.003577135 -0.032788816 0.039358395 4 1 0.020670763 0.035227078 0.002146394 5 1 0.018870846 0.039407214 0.009899958 6 1 0.008623490 -0.029133646 0.041360805 7 6 0.019084773 0.004467417 -0.021154594 8 6 0.040367201 -0.022966881 0.067022418 9 1 -0.004430883 -0.000355452 -0.006776343 10 1 -0.045608215 0.031398827 -0.018150713 11 1 0.021063689 -0.028279660 -0.030247890 12 6 -0.005497944 0.046654609 0.003250977 13 6 -0.046467277 -0.053656757 0.103580683 14 1 -0.006683314 0.005444343 -0.009707435 15 1 0.065484203 0.001623968 -0.044370521 16 1 -0.028074290 0.009270366 -0.035861096 ------------------------------------------------------------------- Cartesian Forces: Max 0.103580683 RMS 0.034618575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050423540 RMS 0.009143171 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05245 -0.00649 -0.00518 -0.00237 -0.00101 Eigenvalues --- 0.00008 0.00155 0.00301 0.00719 0.00880 Eigenvalues --- 0.00928 0.01061 0.01184 0.01368 0.01416 Eigenvalues --- 0.01556 0.01690 0.01746 0.01998 0.02243 Eigenvalues --- 0.02420 0.03094 0.03600 0.03750 0.05645 Eigenvalues --- 0.05994 0.07170 0.08016 0.12289 0.22945 Eigenvalues --- 0.25003 0.27068 0.29479 0.31814 0.35148 Eigenvalues --- 0.35510 0.35999 0.37403 0.51770 0.53895 Eigenvalues --- 0.60357 0.62318 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R11 R8 1 0.34326 0.32063 0.26969 0.16980 0.16787 A40 A42 D67 A25 A39 1 -0.15816 -0.15769 0.15473 -0.14783 0.14684 RFO step: Lambda0=1.062102905D-05 Lambda=-8.11899484D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.331 Iteration 1 RMS(Cart)= 0.02563732 RMS(Int)= 0.00139437 Iteration 2 RMS(Cart)= 0.00084076 RMS(Int)= 0.00101746 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00101746 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52906 0.01986 0.00000 0.01370 0.01402 2.54308 R2 2.08494 0.00611 0.00000 0.00311 0.00333 2.08826 R3 2.08411 0.00997 0.00000 0.00441 0.00451 2.08862 R4 5.08203 0.00511 0.00000 -0.01428 -0.01574 5.06628 R5 4.15160 0.00068 0.00000 -0.04757 -0.04827 4.10333 R6 4.59945 -0.00989 0.00000 -0.00870 -0.00721 4.59224 R7 5.42880 0.00956 0.00000 0.03984 0.04046 5.46926 R8 5.38738 0.00502 0.00000 0.05020 0.05017 5.43755 R9 2.08680 0.00728 0.00000 0.00515 0.00554 2.09235 R10 2.08953 0.00845 0.00000 0.00371 0.00371 2.09324 R11 5.31401 0.01317 0.00000 0.04789 0.04762 5.36163 R12 4.30080 -0.00479 0.00000 0.05024 0.04992 4.35072 R13 4.75181 -0.02052 0.00000 -0.06760 -0.06657 4.68524 R14 5.26949 0.00777 0.00000 -0.00772 -0.00796 5.26153 R15 4.88451 -0.01014 0.00000 -0.05456 -0.05494 4.82956 R16 4.30316 -0.00036 0.00000 -0.01293 -0.01262 4.29054 R17 4.73356 -0.00642 0.00000 -0.03790 -0.03825 4.69531 R18 2.54390 0.01731 0.00000 0.01251 0.01354 2.55744 R19 2.08587 0.00035 0.00000 -0.00137 -0.00137 2.08450 R20 2.72150 -0.01223 0.00000 -0.00997 -0.01083 2.71066 R21 2.06876 0.01342 0.00000 0.00210 0.00210 2.07086 R22 2.11376 0.01080 0.00000 0.00829 0.00835 2.12212 R23 2.51637 0.02936 0.00000 0.01498 0.01459 2.53095 R24 2.09194 0.00401 0.00000 0.00088 0.00088 2.09282 R25 1.95536 0.05042 0.00000 0.03305 0.03305 1.98841 R26 2.30864 -0.02083 0.00000 -0.05300 -0.05302 2.25562 A1 2.09066 -0.00298 0.00000 -0.01816 -0.01823 2.07242 A2 2.15867 -0.00146 0.00000 -0.00409 -0.00464 2.15403 A3 1.80783 -0.00303 0.00000 -0.00117 -0.00189 1.80594 A4 2.17371 -0.00291 0.00000 -0.02111 -0.02212 2.15159 A5 1.93812 -0.01007 0.00000 -0.05247 -0.05188 1.88624 A6 1.48296 0.01420 0.00000 0.04070 0.04056 1.52353 A7 2.38290 0.00564 0.00000 0.01836 0.01904 2.40194 A8 1.87667 0.00282 0.00000 0.03709 0.03640 1.91307 A9 2.90264 0.00236 0.00000 0.01380 0.01420 2.91684 A10 2.83830 -0.00970 0.00000 -0.01001 -0.01022 2.82809 A11 1.86049 0.00324 0.00000 0.02513 0.02366 1.88415 A12 1.53173 -0.01053 0.00000 -0.03040 -0.03003 1.50170 A13 1.96178 -0.00453 0.00000 -0.03050 -0.03022 1.93156 A14 0.84976 0.00389 0.00000 0.00040 0.00093 0.85070 A15 0.94047 0.00032 0.00000 -0.00738 -0.00779 0.93267 A16 0.98088 -0.00037 0.00000 -0.00797 -0.00802 0.97286 A17 1.28012 -0.00070 0.00000 -0.02058 -0.02105 1.25907 A18 1.11005 -0.00184 0.00000 -0.02264 -0.02205 1.08800 A19 1.18835 -0.00762 0.00000 -0.04266 -0.04219 1.14615 A20 2.14627 -0.00610 0.00000 -0.00437 -0.00466 2.14161 A21 2.13405 0.00442 0.00000 -0.00540 -0.00553 2.12852 A22 1.60327 -0.00314 0.00000 0.01291 0.01288 1.61615 A23 1.48762 0.01051 0.00000 0.03308 0.03319 1.52081 A24 1.50786 -0.00943 0.00000 -0.04246 -0.04222 1.46564 A25 2.02835 -0.00324 0.00000 -0.05226 -0.05250 1.97585 A26 2.76202 -0.00165 0.00000 0.01053 0.01012 2.77215 A27 2.29918 -0.00588 0.00000 0.01311 0.01283 2.31200 A28 2.12142 -0.00338 0.00000 0.00805 0.00823 2.12965 A29 0.81228 0.00207 0.00000 -0.00089 -0.00142 0.81086 A30 2.46250 -0.00344 0.00000 -0.03613 -0.03681 2.42569 A31 2.04342 -0.00534 0.00000 -0.03861 -0.03911 2.00431 A32 1.63353 0.00294 0.00000 0.01384 0.01470 1.64823 A33 2.11051 0.00078 0.00000 0.01094 0.01043 2.12094 A34 2.16519 0.00068 0.00000 -0.01541 -0.01470 2.15049 A35 2.00749 -0.00146 0.00000 0.00448 0.00427 2.01175 A36 2.33296 -0.00049 0.00000 -0.06789 -0.06914 2.26382 A37 0.56279 0.00655 0.00000 0.01662 0.01659 0.57937 A38 2.00647 -0.00179 0.00000 0.00386 0.00316 2.00963 A39 1.96355 -0.00235 0.00000 -0.07228 -0.07213 1.89142 A40 1.52776 -0.00587 0.00000 0.02954 0.02958 1.55734 A41 2.26130 -0.00476 0.00000 -0.07763 -0.07771 2.18358 A42 2.02550 -0.00357 0.00000 0.02876 0.02795 2.05345 A43 2.25780 -0.00057 0.00000 0.03335 0.02772 2.28551 A44 2.07341 -0.00663 0.00000 -0.02232 -0.02114 2.05227 A45 1.38481 0.02401 0.00000 0.06971 0.07280 1.45760 A46 2.56920 -0.00148 0.00000 -0.00316 -0.00286 2.56634 A47 1.66130 0.00216 0.00000 -0.01937 -0.02015 1.64115 A48 2.36543 -0.00042 0.00000 0.01237 0.01268 2.37810 A49 2.27212 -0.00833 0.00000 -0.01742 -0.01826 2.25386 A50 2.00139 -0.00192 0.00000 0.00199 0.00244 2.00383 A51 1.99658 0.00991 0.00000 0.01549 0.01588 2.01247 A52 0.81625 0.00360 0.00000 -0.00105 -0.00114 0.81511 A53 2.56321 0.00875 0.00000 0.06303 0.06272 2.62593 A54 1.38491 -0.00664 0.00000 -0.02572 -0.02587 1.35904 A55 2.20398 0.00324 0.00000 0.05289 0.05269 2.25666 A56 1.67424 -0.00672 0.00000 -0.00578 -0.00575 1.66850 A57 2.12694 0.00084 0.00000 0.03032 0.02959 2.15653 A58 1.94352 0.00049 0.00000 -0.03949 -0.03983 1.90369 A59 2.34499 -0.00494 0.00000 -0.05381 -0.05431 2.29068 A60 1.96093 0.00201 0.00000 0.02415 0.02408 1.98501 A61 1.37790 0.01523 0.00000 0.05374 0.05555 1.43344 D1 1.79459 0.01586 0.00000 0.05839 0.05744 1.85203 D2 -0.07309 0.00180 0.00000 0.01825 0.01743 -0.05566 D3 -2.33793 0.00639 0.00000 -0.00020 -0.00121 -2.33914 D4 -0.03925 -0.00078 0.00000 0.01875 0.01864 -0.02061 D5 -1.90692 -0.01483 0.00000 -0.02139 -0.02137 -1.92830 D6 2.11142 -0.01025 0.00000 -0.03984 -0.04001 2.07141 D7 -1.40114 0.01059 0.00000 0.04442 0.04411 -1.35703 D8 3.01438 -0.00346 0.00000 0.00428 0.00409 3.01847 D9 0.74954 0.00112 0.00000 -0.01417 -0.01455 0.73499 D10 -1.81207 0.00586 0.00000 0.01915 0.01962 -1.79245 D11 2.60344 -0.00819 0.00000 -0.02099 -0.02040 2.58305 D12 0.33860 -0.00361 0.00000 -0.03943 -0.03904 0.29956 D13 -2.28426 0.00729 0.00000 0.04416 0.04462 -2.23964 D14 2.13125 -0.00676 0.00000 0.00402 0.00460 2.13586 D15 -0.13359 -0.00218 0.00000 -0.01443 -0.01403 -0.14762 D16 2.17354 0.00361 0.00000 0.03420 0.03356 2.20710 D17 -1.03636 -0.00356 0.00000 0.01453 0.01406 -1.02229 D18 -2.25553 -0.00725 0.00000 -0.03467 -0.03388 -2.28941 D19 2.43064 0.00762 0.00000 0.02426 0.02408 2.45472 D20 -2.45989 -0.01187 0.00000 -0.05137 -0.04806 -2.50795 D21 -2.98201 -0.01927 0.00000 -0.09583 -0.09179 -3.07381 D22 -2.57900 -0.01173 0.00000 -0.08317 -0.07910 -2.65810 D23 -1.77828 -0.00834 0.00000 0.01544 0.01504 -1.76324 D24 -0.76767 0.00477 0.00000 0.03357 0.03392 -0.73375 D25 -2.15043 0.00020 0.00000 -0.00299 -0.00322 -2.15364 D26 -2.68385 -0.00502 0.00000 -0.01647 -0.01605 -2.69990 D27 1.67831 0.00523 0.00000 -0.02632 -0.02636 1.65195 D28 0.22234 0.00730 0.00000 -0.01887 -0.01883 0.20351 D29 -0.64760 -0.00128 0.00000 0.00527 0.00551 -0.64209 D30 -1.49524 0.00244 0.00000 -0.00420 -0.00391 -1.49914 D31 -2.95121 0.00451 0.00000 0.00324 0.00363 -2.94758 D32 2.46204 -0.00406 0.00000 0.02739 0.02796 2.49000 D33 -2.29103 0.00938 0.00000 -0.00179 -0.00159 -2.29262 D34 2.53619 0.01146 0.00000 0.00565 0.00594 2.54213 D35 1.66625 0.00288 0.00000 0.02979 0.03028 1.69653 D36 -2.73705 0.00317 0.00000 -0.02338 -0.02358 -2.76063 D37 2.09016 0.00525 0.00000 -0.01594 -0.01604 2.07412 D38 1.22023 -0.00333 0.00000 0.00821 0.00829 1.22851 D39 3.04913 -0.00009 0.00000 -0.02806 -0.02805 3.02108 D40 1.59316 0.00198 0.00000 -0.02062 -0.02052 1.57264 D41 0.72323 -0.00660 0.00000 0.00353 0.00381 0.72704 D42 2.23892 -0.00032 0.00000 0.02360 0.02352 2.26243 D43 -0.09437 0.00039 0.00000 0.03540 0.03550 -0.05887 D44 -2.86612 0.00635 0.00000 -0.00787 -0.00815 -2.87427 D45 1.08378 0.00705 0.00000 0.00393 0.00384 1.08762 D46 -1.73991 0.00490 0.00000 -0.00612 -0.00647 -1.74638 D47 2.20998 0.00560 0.00000 0.00568 0.00552 2.21550 D48 -0.12479 0.01540 0.00000 0.03427 0.03516 -0.08962 D49 -1.14370 0.00760 0.00000 0.06091 0.06027 -1.08343 D50 2.14412 -0.00342 0.00000 -0.05789 -0.05857 2.08555 D51 -0.61539 0.01278 0.00000 0.07494 0.07851 -0.53689 D52 -2.36514 -0.01604 0.00000 -0.03056 -0.03121 -2.39634 D53 -0.99780 -0.00412 0.00000 -0.05490 -0.05492 -1.05273 D54 2.52587 0.01208 0.00000 0.07793 0.08216 2.60802 D55 0.77613 -0.01673 0.00000 -0.02757 -0.02756 0.74857 D56 -0.40164 -0.00421 0.00000 -0.01557 -0.01549 -0.41713 D57 -1.17825 -0.00557 0.00000 -0.01292 -0.01266 -1.19091 D58 2.14862 -0.00435 0.00000 -0.01530 -0.01506 2.13357 D59 0.60772 0.00146 0.00000 0.01668 0.01633 0.62405 D60 -0.16889 0.00010 0.00000 0.01933 0.01916 -0.14973 D61 -3.12520 0.00131 0.00000 0.01695 0.01677 -3.10844 D62 -2.53419 0.00080 0.00000 0.01951 0.01977 -2.51441 D63 2.97239 -0.00056 0.00000 0.02216 0.02260 2.99499 D64 0.01607 0.00065 0.00000 0.01979 0.02021 0.03628 D65 1.51916 0.00992 0.00000 -0.00321 -0.00392 1.51524 D66 -2.18883 -0.01009 0.00000 -0.04037 -0.03865 -2.22749 D67 -0.50562 0.01214 0.00000 0.03658 0.03661 -0.46901 D68 -1.80731 0.00770 0.00000 -0.00198 -0.00268 -1.80999 D69 0.76789 -0.01230 0.00000 -0.03914 -0.03741 0.73048 D70 2.45111 0.00993 0.00000 0.03781 0.03785 2.48896 Item Value Threshold Converged? Maximum Force 0.050424 0.000450 NO RMS Force 0.009143 0.000300 NO Maximum Displacement 0.147493 0.001800 NO RMS Displacement 0.025540 0.001200 NO Predicted change in Energy=-2.686547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392103 1.085845 0.879157 2 6 0 -0.274277 0.596754 0.311467 3 1 0 -2.322519 0.492799 0.817673 4 1 0 -1.966396 1.932821 0.461548 5 1 0 0.142698 0.998896 -0.632118 6 1 0 -0.248642 -0.401635 -0.167647 7 6 0 -0.556685 3.343011 2.060188 8 6 0 -1.373197 2.408901 2.600810 9 1 0 -0.813691 4.415511 2.081498 10 1 0 -2.064587 2.463728 3.449259 11 1 0 -0.898268 1.589771 3.204584 12 6 0 0.687556 3.024193 1.421609 13 6 0 1.336794 1.853798 1.372072 14 1 0 1.260379 3.899092 1.057032 15 1 0 2.330336 1.601050 1.609054 16 1 0 1.106609 1.137170 2.298457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345741 0.000000 3 H 1.105060 2.112427 0.000000 4 H 1.105250 2.161219 1.525553 0.000000 5 H 2.155720 1.107221 2.904363 2.552763 0.000000 6 H 2.148465 1.107695 2.464109 2.965847 1.526555 7 C 2.680961 3.267983 3.575713 2.555694 3.637653 8 C 2.171387 3.119711 2.784284 2.270458 3.838994 9 H 3.587040 4.243452 4.388791 3.180679 4.466727 10 H 2.992694 4.066514 3.297928 3.036103 4.865745 11 H 2.430108 3.121791 2.988174 2.963584 4.019083 12 C 2.894206 2.837252 3.979101 3.025933 2.935386 13 C 2.877429 2.302302 3.943380 3.427297 2.484653 14 H 3.870615 3.717052 4.949474 3.825298 3.537453 15 H 3.828151 3.078369 4.848048 4.459681 3.189233 16 H 2.874128 2.479320 3.790364 3.667514 3.088125 6 7 8 9 10 6 H 0.000000 7 C 4.368125 0.000000 8 C 4.102206 1.353338 0.000000 9 H 5.346291 1.103070 2.146908 0.000000 10 H 4.958827 2.230790 1.095852 2.691648 0.000000 11 H 3.969843 2.121361 1.122977 3.041922 1.477825 12 C 3.890823 1.434421 2.452713 2.150572 3.464069 13 C 3.157740 2.505298 3.026877 3.419100 4.031886 14 H 4.719454 2.148784 3.397004 2.370229 4.340324 15 H 3.717331 3.401888 3.918208 4.246092 4.842098 16 H 3.207226 2.772914 2.803240 3.805541 3.624994 11 12 13 14 15 11 H 0.000000 12 C 2.784135 0.000000 13 C 2.902294 1.339324 0.000000 14 H 3.821610 1.107471 2.070825 0.000000 15 H 3.601351 2.181559 1.052221 2.594327 0.000000 16 H 2.246207 2.122575 1.193621 3.031995 1.479178 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164859 -0.998073 -0.168208 2 6 0 1.786335 0.192047 -0.076554 3 1 0 1.768683 -1.920263 -0.089973 4 1 0 0.763390 -1.403819 -1.114660 5 1 0 1.957913 0.846426 -0.953075 6 1 0 2.872399 0.272225 0.125988 7 6 0 -1.427418 -0.337161 -0.343833 8 6 0 -0.898617 -1.313767 0.429557 9 1 0 -2.292048 -0.527290 -1.001883 10 1 0 -1.364219 -2.183951 0.905884 11 1 0 -0.616976 -1.047297 1.483477 12 6 0 -0.916064 1.002619 -0.376576 13 6 0 0.008980 1.573737 0.405667 14 1 0 -1.474729 1.697337 -1.033654 15 1 0 -0.009919 2.464516 0.965422 16 1 0 0.087058 1.085707 1.492158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3060744 3.5428150 2.2603686 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2409847643 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.290030537504 A.U. after 15 cycles Convg = 0.5174D-08 -V/T = 1.0136 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.053770866 -0.000726826 -0.046153318 2 6 -0.003831615 -0.001400004 -0.055539110 3 1 0.003576557 -0.028644772 0.037907249 4 1 0.020648334 0.029718189 0.002727037 5 1 0.017370069 0.034643504 0.012670368 6 1 0.007720886 -0.025673186 0.040572519 7 6 0.011425349 0.001915840 -0.016815569 8 6 0.040320630 -0.021965194 0.063080628 9 1 -0.005052072 -0.000864707 -0.006145094 10 1 -0.038585356 0.027119439 -0.020893302 11 1 0.016886614 -0.021201096 -0.028023358 12 6 0.000038931 0.037310783 0.003535030 13 6 -0.036227070 -0.045384089 0.097474971 14 1 -0.005936176 0.003501846 -0.008972922 15 1 0.051573513 0.005499949 -0.044327021 16 1 -0.026157728 0.006150324 -0.031098105 ------------------------------------------------------------------- Cartesian Forces: Max 0.097474971 RMS 0.031370464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037392952 RMS 0.007622502 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05197 -0.00599 -0.00483 -0.00202 -0.00091 Eigenvalues --- 0.00003 0.00155 0.00312 0.00720 0.00879 Eigenvalues --- 0.00926 0.01071 0.01195 0.01384 0.01409 Eigenvalues --- 0.01536 0.01692 0.01744 0.02052 0.02253 Eigenvalues --- 0.02396 0.03286 0.03586 0.03738 0.05620 Eigenvalues --- 0.05916 0.07108 0.08001 0.12378 0.22920 Eigenvalues --- 0.24968 0.26999 0.29410 0.31777 0.35147 Eigenvalues --- 0.35499 0.35991 0.37385 0.51672 0.53848 Eigenvalues --- 0.60320 0.62288 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R11 R8 1 0.34701 0.32102 0.27007 0.17247 0.16946 D67 A40 A42 A25 D30 1 0.16044 -0.15548 -0.15336 -0.15217 -0.14307 RFO step: Lambda0=1.376206515D-04 Lambda=-6.94760886D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.03299261 RMS(Int)= 0.00264639 Iteration 2 RMS(Cart)= 0.00110383 RMS(Int)= 0.00162133 Iteration 3 RMS(Cart)= 0.00001207 RMS(Int)= 0.00162128 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00162128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54308 0.01431 0.00000 0.01678 0.01725 2.56034 R2 2.08826 0.00434 0.00000 0.00081 0.00112 2.08938 R3 2.08862 0.00735 0.00000 0.00392 0.00404 2.09266 R4 5.06628 0.00361 0.00000 0.04676 0.04765 5.11393 R5 4.10333 0.00004 0.00000 0.04994 0.05142 4.15475 R6 4.59224 -0.00886 0.00000 -0.04307 -0.04315 4.54909 R7 5.46926 0.00874 0.00000 0.03003 0.02753 5.49679 R8 5.43755 0.00417 0.00000 -0.05649 -0.05804 5.37951 R9 2.09235 0.00532 0.00000 0.00646 0.00624 2.09859 R10 2.09324 0.00577 0.00000 -0.00076 -0.00076 2.09248 R11 5.36163 0.01026 0.00000 -0.01589 -0.01863 5.34300 R12 4.35072 -0.00334 0.00000 -0.06705 -0.06716 4.28356 R13 4.68524 -0.01798 0.00000 -0.03214 -0.02947 4.65576 R14 5.26153 0.00680 0.00000 0.08131 0.08092 5.34245 R15 4.82956 -0.00988 0.00000 -0.02033 -0.01931 4.81025 R16 4.29054 -0.00011 0.00000 0.00856 0.00947 4.30002 R17 4.69531 -0.00705 0.00000 -0.03584 -0.03455 4.66076 R18 2.55744 0.01205 0.00000 0.01041 0.00932 2.56676 R19 2.08450 0.00022 0.00000 -0.00043 -0.00043 2.08407 R20 2.71066 -0.00841 0.00000 -0.00614 -0.00788 2.70278 R21 2.07086 0.00952 0.00000 0.00527 0.00527 2.07613 R22 2.12212 0.00724 0.00000 -0.00210 -0.00233 2.11978 R23 2.53095 0.02214 0.00000 0.01695 0.01931 2.55027 R24 2.09282 0.00265 0.00000 -0.00482 -0.00482 2.08800 R25 1.98841 0.03739 0.00000 0.02615 0.02615 2.01456 R26 2.25562 -0.01638 0.00000 -0.04035 -0.03949 2.21613 A1 2.07242 -0.00278 0.00000 -0.00253 -0.00077 2.07165 A2 2.15403 -0.00170 0.00000 -0.00879 -0.00985 2.14418 A3 1.80594 -0.00266 0.00000 -0.02319 -0.02347 1.78247 A4 2.15159 -0.00351 0.00000 -0.02813 -0.02867 2.12292 A5 1.88624 -0.00899 0.00000 -0.02919 -0.02942 1.85682 A6 1.52353 0.01260 0.00000 0.05420 0.05304 1.57656 A7 2.40194 0.00503 0.00000 0.02421 0.02251 2.42445 A8 1.91307 0.00278 0.00000 0.01319 0.01250 1.92557 A9 2.91684 0.00259 0.00000 0.01952 0.01739 2.93423 A10 2.82809 -0.00811 0.00000 -0.03664 -0.03536 2.79272 A11 1.88415 0.00228 0.00000 -0.01258 -0.01354 1.87061 A12 1.50170 -0.00908 0.00000 -0.03422 -0.03429 1.46740 A13 1.93156 -0.00449 0.00000 -0.01772 -0.01839 1.91317 A14 0.85070 0.00288 0.00000 0.00000 -0.00076 0.84994 A15 0.93267 -0.00005 0.00000 -0.01015 -0.01047 0.92220 A16 0.97286 -0.00065 0.00000 -0.00857 -0.00890 0.96395 A17 1.25907 -0.00174 0.00000 -0.02670 -0.02740 1.23167 A18 1.08800 -0.00175 0.00000 -0.00851 -0.00894 1.07906 A19 1.14615 -0.00713 0.00000 -0.03831 -0.03889 1.10727 A20 2.14161 -0.00554 0.00000 -0.03100 -0.03104 2.11057 A21 2.12852 0.00371 0.00000 0.02175 0.02060 2.14912 A22 1.61615 -0.00246 0.00000 -0.04291 -0.04232 1.57384 A23 1.52081 0.00962 0.00000 0.04444 0.04605 1.56686 A24 1.46564 -0.00896 0.00000 -0.04075 -0.04057 1.42508 A25 1.97585 -0.00329 0.00000 0.02558 0.02235 1.99820 A26 2.77215 -0.00232 0.00000 -0.04269 -0.04216 2.72999 A27 2.31200 -0.00541 0.00000 -0.04157 -0.04133 2.27068 A28 2.12965 -0.00334 0.00000 -0.01530 -0.01508 2.11457 A29 0.81086 0.00157 0.00000 -0.00426 -0.00326 0.80760 A30 2.42569 -0.00368 0.00000 -0.00949 -0.00923 2.41646 A31 2.00431 -0.00503 0.00000 -0.00751 -0.00699 1.99732 A32 1.64823 0.00240 0.00000 -0.00781 -0.00908 1.63915 A33 2.12094 0.00072 0.00000 0.00286 0.00301 2.12395 A34 2.15049 0.00024 0.00000 -0.00512 -0.00555 2.14494 A35 2.01175 -0.00095 0.00000 0.00224 0.00251 2.01426 A36 2.26382 -0.00176 0.00000 0.00162 0.00115 2.26498 A37 0.57937 0.00540 0.00000 0.00895 0.00832 0.58769 A38 2.00963 -0.00130 0.00000 -0.00654 -0.00637 2.00325 A39 1.89142 -0.00260 0.00000 0.00804 0.00794 1.89936 A40 1.55734 -0.00506 0.00000 -0.04721 -0.04716 1.51018 A41 2.18358 -0.00515 0.00000 -0.00674 -0.00707 2.17652 A42 2.05345 -0.00360 0.00000 -0.04502 -0.04581 2.00764 A43 2.28551 -0.00226 0.00000 -0.01637 -0.01706 2.26845 A44 2.05227 -0.00416 0.00000 0.00237 0.00165 2.05393 A45 1.45760 0.02083 0.00000 0.07008 0.07015 1.52776 A46 2.56634 -0.00120 0.00000 -0.02440 -0.02607 2.54027 A47 1.64115 0.00065 0.00000 0.00991 0.01134 1.65248 A48 2.37810 0.00004 0.00000 -0.02975 -0.03110 2.34701 A49 2.25386 -0.00793 0.00000 -0.06037 -0.05983 2.19403 A50 2.00383 -0.00092 0.00000 0.00988 0.00944 2.01327 A51 2.01247 0.00855 0.00000 0.04936 0.04959 2.06205 A52 0.81511 0.00235 0.00000 0.00566 0.00572 0.82083 A53 2.62593 0.00769 0.00000 -0.05274 -0.05571 2.57022 A54 1.35904 -0.00656 0.00000 -0.02447 -0.02302 1.33603 A55 2.25666 0.00326 0.00000 -0.07285 -0.07561 2.18105 A56 1.66850 -0.00596 0.00000 -0.03382 -0.03587 1.63263 A57 2.15653 0.00097 0.00000 -0.05838 -0.06072 2.09581 A58 1.90369 -0.00074 0.00000 0.04260 0.04106 1.94475 A59 2.29068 -0.00533 0.00000 0.04225 0.04045 2.33113 A60 1.98501 0.00194 0.00000 -0.01329 -0.01257 1.97244 A61 1.43344 0.01411 0.00000 0.04868 0.05346 1.48691 D1 1.85203 0.01364 0.00000 0.04196 0.04135 1.89338 D2 -0.05566 0.00096 0.00000 -0.01600 -0.01762 -0.07328 D3 -2.33914 0.00528 0.00000 0.02826 0.02653 -2.31261 D4 -0.02061 -0.00064 0.00000 -0.02649 -0.02649 -0.04710 D5 -1.92830 -0.01333 0.00000 -0.08444 -0.08546 -2.01376 D6 2.07141 -0.00901 0.00000 -0.04018 -0.04131 2.03010 D7 -1.35703 0.00920 0.00000 0.02533 0.02479 -1.33223 D8 3.01847 -0.00349 0.00000 -0.03263 -0.03418 2.98429 D9 0.73499 0.00083 0.00000 0.01164 0.00998 0.74497 D10 -1.79245 0.00545 0.00000 0.03003 0.02960 -1.76285 D11 2.58305 -0.00724 0.00000 -0.02793 -0.02937 2.55368 D12 0.29956 -0.00292 0.00000 0.01633 0.01478 0.31435 D13 -2.23964 0.00714 0.00000 0.03178 0.03175 -2.20789 D14 2.13586 -0.00554 0.00000 -0.02617 -0.02723 2.10863 D15 -0.14762 -0.00122 0.00000 0.01809 0.01693 -0.13069 D16 2.20710 0.00354 0.00000 -0.00136 -0.00125 2.20586 D17 -1.02229 -0.00288 0.00000 -0.02548 -0.02569 -1.04798 D18 -2.28941 -0.00603 0.00000 -0.02060 -0.02052 -2.30993 D19 2.45472 0.00674 0.00000 0.02857 0.02868 2.48340 D20 -2.50795 -0.01070 0.00000 -0.04936 -0.04915 -2.55710 D21 -3.07381 -0.01697 0.00000 -0.04675 -0.04689 -3.12070 D22 -2.65810 -0.01068 0.00000 -0.02168 -0.02159 -2.67969 D23 -1.76324 -0.00826 0.00000 -0.09287 -0.09477 -1.85801 D24 -0.73375 0.00405 0.00000 -0.03773 -0.03715 -0.77090 D25 -2.15364 -0.00050 0.00000 -0.03822 -0.03775 -2.19139 D26 -2.69990 -0.00454 0.00000 -0.04598 -0.04505 -2.74495 D27 1.65195 0.00500 0.00000 0.07195 0.07207 1.72401 D28 0.20351 0.00724 0.00000 0.13629 0.13300 0.33651 D29 -0.64209 -0.00055 0.00000 -0.03262 -0.03201 -0.67411 D30 -1.49914 0.00247 0.00000 0.01415 0.01441 -1.48473 D31 -2.94758 0.00471 0.00000 0.07850 0.07534 -2.87224 D32 2.49000 -0.00308 0.00000 -0.09041 -0.08967 2.40033 D33 -2.29262 0.00804 0.00000 0.05591 0.05584 -2.23678 D34 2.54213 0.01028 0.00000 0.12026 0.11677 2.65890 D35 1.69653 0.00249 0.00000 -0.04865 -0.04824 1.64828 D36 -2.76063 0.00279 0.00000 0.04091 0.04110 -2.71952 D37 2.07412 0.00503 0.00000 0.10526 0.10204 2.17615 D38 1.22851 -0.00275 0.00000 -0.06365 -0.06297 1.16554 D39 3.02108 0.00025 0.00000 0.03294 0.03334 3.05442 D40 1.57264 0.00249 0.00000 0.09729 0.09427 1.66691 D41 0.72704 -0.00530 0.00000 -0.07162 -0.07074 0.65630 D42 2.26243 -0.00005 0.00000 -0.01859 -0.01814 2.24429 D43 -0.05887 0.00058 0.00000 -0.01932 -0.01871 -0.07758 D44 -2.87427 0.00644 0.00000 0.05437 0.05272 -2.82155 D45 1.08762 0.00707 0.00000 0.05364 0.05215 1.13977 D46 -1.74638 0.00494 0.00000 0.08263 0.08229 -1.66410 D47 2.21550 0.00557 0.00000 0.08190 0.08172 2.29722 D48 -0.08962 0.01388 0.00000 0.06623 0.06512 -0.02450 D49 -1.08343 0.00735 0.00000 0.01259 0.01238 -1.07105 D50 2.08555 -0.00396 0.00000 -0.00134 -0.00157 2.08398 D51 -0.53689 0.01222 0.00000 0.03332 0.03273 -0.50416 D52 -2.39634 -0.01380 0.00000 -0.06457 -0.06448 -2.46082 D53 -1.05273 -0.00441 0.00000 0.00346 0.00407 -1.04866 D54 2.60802 0.01177 0.00000 0.03812 0.03837 2.64639 D55 0.74857 -0.01425 0.00000 -0.05977 -0.05884 0.68973 D56 -0.41713 -0.00363 0.00000 -0.00299 -0.00319 -0.42032 D57 -1.19091 -0.00483 0.00000 -0.02814 -0.02694 -1.21785 D58 2.13357 -0.00371 0.00000 -0.02645 -0.02756 2.10601 D59 0.62405 0.00158 0.00000 0.00503 0.00406 0.62811 D60 -0.14973 0.00038 0.00000 -0.02012 -0.01969 -0.16942 D61 -3.10844 0.00150 0.00000 -0.01843 -0.02030 -3.12874 D62 -2.51441 0.00115 0.00000 0.00955 0.00937 -2.50504 D63 2.99499 -0.00005 0.00000 -0.01560 -0.01438 2.98061 D64 0.03628 0.00107 0.00000 -0.01390 -0.01499 0.02129 D65 1.51524 0.00780 0.00000 0.06955 0.06754 1.58278 D66 -2.22749 -0.00812 0.00000 -0.04132 -0.05116 -2.27864 D67 -0.46901 0.01117 0.00000 0.04296 0.04320 -0.42581 D68 -1.80999 0.00585 0.00000 0.06436 0.06431 -1.74567 D69 0.73048 -0.01007 0.00000 -0.04651 -0.05439 0.67609 D70 2.48896 0.00922 0.00000 0.03777 0.03997 2.52892 Item Value Threshold Converged? Maximum Force 0.037393 0.000450 NO RMS Force 0.007623 0.000300 NO Maximum Displacement 0.189682 0.001800 NO RMS Displacement 0.033033 0.001200 NO Predicted change in Energy=-2.903005D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396688 1.073627 0.872903 2 6 0 -0.259885 0.609493 0.300246 3 1 0 -2.310046 0.452870 0.818977 4 1 0 -1.956712 1.943341 0.477579 5 1 0 0.137483 1.065696 -0.631013 6 1 0 -0.181097 -0.393335 -0.162599 7 6 0 -0.545945 3.351525 2.060678 8 6 0 -1.346400 2.407417 2.619989 9 1 0 -0.811883 4.421660 2.079379 10 1 0 -2.042880 2.483831 3.466208 11 1 0 -0.851588 1.561812 3.166263 12 6 0 0.683938 3.036230 1.402200 13 6 0 1.294344 1.832635 1.407724 14 1 0 1.242453 3.902083 1.003191 15 1 0 2.292679 1.516083 1.606717 16 1 0 1.006234 1.176736 2.336202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354872 0.000000 3 H 1.105653 2.120559 0.000000 4 H 1.107388 2.165598 1.569363 0.000000 5 H 2.148373 1.110525 2.910055 2.526833 0.000000 6 H 2.168387 1.107293 2.492384 3.003779 1.565145 7 C 2.706177 3.271038 3.613319 2.545477 3.596844 8 C 2.198599 3.129577 2.827103 2.275471 3.817216 9 H 3.606509 4.242951 4.425426 3.165196 4.417014 10 H 3.021833 4.088463 3.347239 3.038332 4.853072 11 H 2.407273 3.077511 2.977684 2.931874 3.955211 12 C 2.908775 2.827394 3.997228 3.003725 2.883673 13 C 2.846714 2.266762 3.904100 3.383310 2.466368 14 H 3.870685 3.686774 4.954922 3.787822 3.454949 15 H 3.787570 3.007384 4.789158 4.417559 3.139292 16 H 2.815299 2.463724 3.718019 3.580671 3.093771 6 7 8 9 10 6 H 0.000000 7 C 4.370361 0.000000 8 C 4.116423 1.358270 0.000000 9 H 5.348695 1.102842 2.152938 0.000000 10 H 4.991249 2.229176 1.098641 2.682132 0.000000 11 H 3.918352 2.125749 1.121741 3.059677 1.535989 12 C 3.867661 1.430250 2.449630 2.148364 3.464219 13 C 3.098029 2.473871 2.962007 3.404462 3.974729 14 H 4.672920 2.149362 3.398561 2.376644 4.344112 15 H 3.591090 3.410677 3.881249 4.278329 4.815737 16 H 3.181020 2.686052 2.670205 3.728409 3.504640 11 12 13 14 15 11 H 0.000000 12 C 2.764718 0.000000 13 C 2.787620 1.349543 0.000000 14 H 3.813235 1.104921 2.109255 0.000000 15 H 3.510084 2.222774 1.066057 2.675859 0.000000 16 H 2.070938 2.105695 1.172724 3.043063 1.517316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164470 -1.017694 -0.177793 2 6 0 1.784936 0.183613 -0.090840 3 1 0 1.771345 -1.936882 -0.081536 4 1 0 0.723866 -1.399504 -1.119280 5 1 0 1.916085 0.824530 -0.988221 6 1 0 2.862485 0.293046 0.139400 7 6 0 -1.439605 -0.301542 -0.349005 8 6 0 -0.928845 -1.281813 0.440356 9 1 0 -2.303351 -0.481560 -1.010667 10 1 0 -1.423151 -2.151394 0.894781 11 1 0 -0.589453 -0.997158 1.470932 12 6 0 -0.898492 1.021681 -0.392520 13 6 0 0.034094 1.519294 0.446486 14 1 0 -1.418859 1.723600 -1.068817 15 1 0 0.102492 2.414539 1.021234 16 1 0 0.059189 0.969546 1.482068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3832961 3.5085588 2.2875194 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4146316489 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.261301421564 A.U. after 15 cycles Convg = 0.2492D-08 -V/T = 1.0123 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.045869140 -0.003017536 -0.048836999 2 6 -0.008305515 0.004757084 -0.050478771 3 1 0.005336541 -0.024352870 0.036228928 4 1 0.019365997 0.023588423 0.003775787 5 1 0.014233901 0.029403328 0.013683016 6 1 0.007542661 -0.020924501 0.038985892 7 6 0.004918947 0.000969924 -0.013355387 8 6 0.040362701 -0.018497578 0.058047869 9 1 -0.005348760 -0.001129135 -0.005210582 10 1 -0.032725645 0.023401841 -0.021419836 11 1 0.011585145 -0.016538528 -0.025255789 12 6 0.006265039 0.024678247 0.004527662 13 6 -0.028723248 -0.031752279 0.087143167 14 1 -0.004315448 0.000652501 -0.008912560 15 1 0.037477027 0.005893833 -0.044285376 16 1 -0.021800203 0.002867244 -0.024637024 ------------------------------------------------------------------- Cartesian Forces: Max 0.087143167 RMS 0.027649742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025079757 RMS 0.006077486 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05169 -0.00682 -0.00501 -0.00224 -0.00099 Eigenvalues --- 0.00006 0.00191 0.00310 0.00715 0.00877 Eigenvalues --- 0.00930 0.01058 0.01204 0.01374 0.01402 Eigenvalues --- 0.01550 0.01713 0.01735 0.02037 0.02207 Eigenvalues --- 0.02350 0.03468 0.03599 0.03720 0.05617 Eigenvalues --- 0.05898 0.07054 0.08002 0.12464 0.22909 Eigenvalues --- 0.24951 0.26986 0.29335 0.31766 0.35145 Eigenvalues --- 0.35497 0.35990 0.37377 0.51618 0.53811 Eigenvalues --- 0.60269 0.62069 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R11 R8 1 0.34634 0.32636 0.27891 0.17388 0.16754 D67 A40 A42 D55 A25 1 0.16446 -0.15895 -0.15495 -0.14898 -0.14743 RFO step: Lambda0=4.115020453D-04 Lambda=-5.81241832D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.02891917 RMS(Int)= 0.00290833 Iteration 2 RMS(Cart)= 0.00136023 RMS(Int)= 0.00173931 Iteration 3 RMS(Cart)= 0.00001268 RMS(Int)= 0.00173926 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00173926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56034 0.00740 0.00000 0.00765 0.00736 2.56770 R2 2.08938 0.00243 0.00000 -0.00242 -0.00212 2.08726 R3 2.09266 0.00446 0.00000 0.00069 0.00046 2.09312 R4 5.11393 0.00298 0.00000 0.05062 0.05139 5.16533 R5 4.15475 0.00066 0.00000 0.04891 0.05027 4.20502 R6 4.54909 -0.00763 0.00000 -0.05084 -0.05080 4.49829 R7 5.49679 0.00735 0.00000 0.03569 0.03384 5.53063 R8 5.37951 0.00282 0.00000 -0.04152 -0.04235 5.33716 R9 2.09859 0.00418 0.00000 0.00368 0.00324 2.10183 R10 2.09248 0.00319 0.00000 -0.00366 -0.00366 2.08882 R11 5.34300 0.00551 0.00000 -0.03649 -0.03770 5.30530 R12 4.28356 -0.00214 0.00000 -0.08376 -0.08404 4.19952 R13 4.65576 -0.01453 0.00000 -0.03693 -0.03513 4.62063 R14 5.34245 0.00567 0.00000 0.05479 0.05436 5.39681 R15 4.81025 -0.00877 0.00000 0.00294 0.00399 4.81424 R16 4.30002 -0.00016 0.00000 0.00788 0.00866 4.30868 R17 4.66076 -0.00714 0.00000 -0.04671 -0.04544 4.61532 R18 2.56676 0.00778 0.00000 0.00362 0.00178 2.56854 R19 2.08407 0.00011 0.00000 -0.00030 -0.00030 2.08377 R20 2.70278 -0.00409 0.00000 -0.00715 -0.00942 2.69336 R21 2.07613 0.00588 0.00000 0.00182 0.00182 2.07795 R22 2.11978 0.00518 0.00000 -0.00326 -0.00340 2.11638 R23 2.55027 0.01305 0.00000 0.01134 0.01293 2.56320 R24 2.08800 0.00155 0.00000 -0.00259 -0.00259 2.08541 R25 2.01456 0.02508 0.00000 0.01890 0.01890 2.03345 R26 2.21613 -0.01052 0.00000 -0.01301 -0.01276 2.20337 A1 2.07165 -0.00171 0.00000 0.01864 0.02009 2.09174 A2 2.14418 -0.00194 0.00000 -0.02001 -0.02095 2.12323 A3 1.78247 -0.00245 0.00000 -0.03262 -0.03260 1.74987 A4 2.12292 -0.00367 0.00000 -0.02961 -0.03011 2.09280 A5 1.85682 -0.00753 0.00000 -0.01608 -0.01617 1.84065 A6 1.57656 0.01036 0.00000 0.04573 0.04503 1.62159 A7 2.42445 0.00375 0.00000 0.01158 0.00965 2.43410 A8 1.92557 0.00208 0.00000 -0.01108 -0.01180 1.91377 A9 2.93423 0.00221 0.00000 0.00511 0.00189 2.93612 A10 2.79272 -0.00579 0.00000 -0.02965 -0.02924 2.76348 A11 1.87061 0.00140 0.00000 -0.01401 -0.01474 1.85586 A12 1.46740 -0.00737 0.00000 -0.02385 -0.02399 1.44341 A13 1.91317 -0.00463 0.00000 -0.01730 -0.01759 1.89558 A14 0.84994 0.00209 0.00000 0.00107 0.00005 0.84999 A15 0.92220 -0.00051 0.00000 -0.00771 -0.00769 0.91451 A16 0.96395 -0.00060 0.00000 -0.00933 -0.00995 0.95401 A17 1.23167 -0.00232 0.00000 -0.01562 -0.01570 1.21597 A18 1.07906 -0.00129 0.00000 -0.00202 -0.00287 1.07620 A19 1.10727 -0.00597 0.00000 -0.01395 -0.01402 1.09325 A20 2.11057 -0.00439 0.00000 -0.02479 -0.02447 2.08609 A21 2.14912 0.00238 0.00000 0.02553 0.02095 2.17007 A22 1.57384 -0.00133 0.00000 -0.01560 -0.01497 1.55886 A23 1.56686 0.00893 0.00000 0.04663 0.05077 1.61762 A24 1.42508 -0.00837 0.00000 -0.02395 -0.02271 1.40236 A25 1.99820 -0.00369 0.00000 0.02408 0.02290 2.02110 A26 2.72999 -0.00307 0.00000 -0.06631 -0.06525 2.66474 A27 2.27068 -0.00494 0.00000 -0.07472 -0.07394 2.19674 A28 2.11457 -0.00363 0.00000 -0.06187 -0.06220 2.05238 A29 0.80760 0.00127 0.00000 0.00308 0.00339 0.81099 A30 2.41646 -0.00350 0.00000 -0.00668 -0.00667 2.40979 A31 1.99732 -0.00420 0.00000 -0.00302 -0.00280 1.99452 A32 1.63915 0.00135 0.00000 -0.00589 -0.00674 1.63240 A33 2.12395 0.00052 0.00000 -0.00325 -0.00350 2.12045 A34 2.14494 -0.00038 0.00000 0.00019 0.00000 2.14494 A35 2.01426 -0.00014 0.00000 0.00299 0.00340 2.01767 A36 2.26498 -0.00279 0.00000 -0.01047 -0.01124 2.25374 A37 0.58769 0.00391 0.00000 0.00792 0.00751 0.59520 A38 2.00325 -0.00105 0.00000 0.00293 0.00329 2.00654 A39 1.89936 -0.00291 0.00000 -0.00725 -0.00728 1.89208 A40 1.51018 -0.00457 0.00000 -0.05800 -0.05779 1.45239 A41 2.17652 -0.00552 0.00000 -0.02772 -0.02817 2.14835 A42 2.00764 -0.00375 0.00000 -0.05035 -0.05076 1.95688 A43 2.26845 -0.00217 0.00000 -0.01483 -0.01604 2.25241 A44 2.05393 -0.00225 0.00000 0.01325 0.01231 2.06624 A45 1.52776 0.01699 0.00000 0.06767 0.06778 1.59554 A46 2.54027 -0.00126 0.00000 -0.02112 -0.02291 2.51736 A47 1.65248 -0.00038 0.00000 0.00846 0.00935 1.66183 A48 2.34701 0.00002 0.00000 -0.02676 -0.02790 2.31910 A49 2.19403 -0.00639 0.00000 -0.03332 -0.03177 2.16226 A50 2.01327 -0.00021 0.00000 0.00576 0.00496 2.01822 A51 2.06205 0.00645 0.00000 0.03064 0.03001 2.09207 A52 0.82083 0.00119 0.00000 0.00349 0.00341 0.82425 A53 2.57022 0.00548 0.00000 -0.05834 -0.06055 2.50967 A54 1.33603 -0.00588 0.00000 -0.01070 -0.00915 1.32688 A55 2.18105 0.00241 0.00000 -0.07706 -0.07857 2.10248 A56 1.63263 -0.00524 0.00000 -0.02122 -0.02149 1.61113 A57 2.09581 0.00068 0.00000 -0.06913 -0.07117 2.02463 A58 1.94475 -0.00166 0.00000 0.03446 0.03382 1.97858 A59 2.33113 -0.00519 0.00000 0.03831 0.03476 2.36589 A60 1.97244 0.00186 0.00000 -0.01052 -0.01088 1.96156 A61 1.48691 0.01186 0.00000 0.04594 0.05055 1.53746 D1 1.89338 0.01111 0.00000 0.02656 0.02692 1.92030 D2 -0.07328 -0.00035 0.00000 -0.04359 -0.04621 -0.11949 D3 -2.31261 0.00425 0.00000 0.03673 0.03659 -2.27602 D4 -0.04710 -0.00078 0.00000 -0.04011 -0.03961 -0.08670 D5 -2.01376 -0.01225 0.00000 -0.11026 -0.11274 -2.12649 D6 2.03010 -0.00765 0.00000 -0.02993 -0.02994 2.00016 D7 -1.33223 0.00751 0.00000 0.00519 0.00442 -1.32782 D8 2.98429 -0.00396 0.00000 -0.06497 -0.06872 2.91558 D9 0.74497 0.00064 0.00000 0.01536 0.01408 0.75905 D10 -1.76285 0.00483 0.00000 0.02088 0.02000 -1.74285 D11 2.55368 -0.00664 0.00000 -0.04928 -0.05313 2.50054 D12 0.31435 -0.00204 0.00000 0.03105 0.02966 0.34401 D13 -2.20789 0.00608 0.00000 0.01127 0.01139 -2.19650 D14 2.10863 -0.00538 0.00000 -0.05888 -0.06174 2.04690 D15 -0.13069 -0.00078 0.00000 0.02144 0.02106 -0.10964 D16 2.20586 0.00325 0.00000 -0.00792 -0.00755 2.19830 D17 -1.04798 -0.00217 0.00000 -0.03687 -0.03769 -1.08567 D18 -2.30993 -0.00459 0.00000 -0.00146 -0.00117 -2.31109 D19 2.48340 0.00538 0.00000 0.01387 0.01361 2.49702 D20 -2.55710 -0.01001 0.00000 -0.08470 -0.08404 -2.64114 D21 -3.12070 -0.01464 0.00000 -0.06034 -0.06036 3.10213 D22 -2.67969 -0.01025 0.00000 -0.05019 -0.05020 -2.72989 D23 -1.85801 -0.00884 0.00000 -0.13621 -0.13717 -1.99518 D24 -0.77090 0.00256 0.00000 -0.02668 -0.02564 -0.79654 D25 -2.19139 -0.00119 0.00000 -0.02145 -0.02051 -2.21190 D26 -2.74495 -0.00415 0.00000 -0.02572 -0.02432 -2.76927 D27 1.72401 0.00461 0.00000 0.08036 0.08030 1.80431 D28 0.33651 0.00778 0.00000 0.15590 0.15244 0.48894 D29 -0.67411 -0.00017 0.00000 0.00102 0.00171 -0.67240 D30 -1.48473 0.00246 0.00000 0.02718 0.02724 -1.45750 D31 -2.87224 0.00563 0.00000 0.10271 0.09938 -2.77286 D32 2.40033 -0.00232 0.00000 -0.05216 -0.05136 2.34898 D33 -2.23678 0.00657 0.00000 0.04963 0.04898 -2.18780 D34 2.65890 0.00974 0.00000 0.12517 0.12112 2.78002 D35 1.64828 0.00179 0.00000 -0.02970 -0.02961 1.61867 D36 -2.71952 0.00257 0.00000 0.04719 0.04709 -2.67243 D37 2.17615 0.00575 0.00000 0.12272 0.11924 2.29539 D38 1.16554 -0.00220 0.00000 -0.03215 -0.03150 1.13404 D39 3.05442 0.00043 0.00000 0.03943 0.03991 3.09434 D40 1.66691 0.00360 0.00000 0.11496 0.11206 1.77897 D41 0.65630 -0.00435 0.00000 -0.03991 -0.03868 0.61762 D42 2.24429 0.00010 0.00000 -0.03091 -0.03071 2.21358 D43 -0.07758 0.00099 0.00000 -0.02540 -0.02410 -0.10168 D44 -2.82155 0.00634 0.00000 0.10131 0.09508 -2.72647 D45 1.13977 0.00724 0.00000 0.10682 0.10169 1.24146 D46 -1.66410 0.00461 0.00000 0.04622 0.04495 -1.61915 D47 2.29722 0.00551 0.00000 0.05173 0.05156 2.34878 D48 -0.02450 0.01117 0.00000 0.08342 0.08477 0.06027 D49 -1.07105 0.00638 0.00000 0.00138 0.00116 -1.06989 D50 2.08398 -0.00390 0.00000 0.00578 0.00560 2.08958 D51 -0.50416 0.01096 0.00000 0.05082 0.05040 -0.45376 D52 -2.46082 -0.01155 0.00000 -0.05808 -0.05831 -2.51913 D53 -1.04866 -0.00399 0.00000 0.01390 0.01439 -1.03427 D54 2.64639 0.01086 0.00000 0.05895 0.05919 2.70558 D55 0.68973 -0.01165 0.00000 -0.04996 -0.04953 0.64020 D56 -0.42032 -0.00264 0.00000 0.00433 0.00429 -0.41603 D57 -1.21785 -0.00344 0.00000 0.00388 0.00413 -1.21372 D58 2.10601 -0.00314 0.00000 -0.01980 -0.02122 2.08478 D59 0.62811 0.00159 0.00000 0.00254 0.00196 0.63008 D60 -0.16942 0.00078 0.00000 0.00210 0.00181 -0.16761 D61 -3.12874 0.00108 0.00000 -0.02159 -0.02355 3.13090 D62 -2.50504 0.00149 0.00000 0.01023 0.01030 -2.49474 D63 2.98061 0.00069 0.00000 0.00978 0.01015 2.99076 D64 0.02129 0.00099 0.00000 -0.01390 -0.01521 0.00608 D65 1.58278 0.00522 0.00000 0.02940 0.02831 1.61109 D66 -2.27864 -0.00760 0.00000 -0.08302 -0.09144 -2.37008 D67 -0.42581 0.00919 0.00000 0.00422 0.00395 -0.42186 D68 -1.74567 0.00424 0.00000 0.05112 0.05199 -1.69369 D69 0.67609 -0.00857 0.00000 -0.06131 -0.06777 0.60832 D70 2.52892 0.00822 0.00000 0.02594 0.02762 2.55655 Item Value Threshold Converged? Maximum Force 0.025080 0.000450 NO RMS Force 0.006077 0.000300 NO Maximum Displacement 0.164865 0.001800 NO RMS Displacement 0.028880 0.001200 NO Predicted change in Energy=-2.620194D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401596 1.058033 0.870484 2 6 0 -0.245755 0.633284 0.296140 3 1 0 -2.300525 0.417158 0.835911 4 1 0 -1.948688 1.942862 0.490203 5 1 0 0.122831 1.131663 -0.627353 6 1 0 -0.093854 -0.376899 -0.126080 7 6 0 -0.534061 3.356826 2.068091 8 6 0 -1.331595 2.412959 2.634230 9 1 0 -0.804987 4.425572 2.085266 10 1 0 -2.053188 2.518625 3.457194 11 1 0 -0.846361 1.536686 3.135186 12 6 0 0.684717 3.041040 1.400077 13 6 0 1.263146 1.814364 1.421683 14 1 0 1.232643 3.899583 0.975224 15 1 0 2.262919 1.438644 1.552788 16 1 0 0.948361 1.191305 2.355598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358768 0.000000 3 H 1.104532 2.135449 0.000000 4 H 1.107631 2.156997 1.603458 0.000000 5 H 2.138414 1.112239 2.919643 2.489612 0.000000 6 H 2.182282 1.105356 2.534827 3.033398 1.604364 7 C 2.733373 3.261995 3.644216 2.547586 3.556441 8 C 2.225202 3.132564 2.855870 2.280054 3.794074 9 H 3.629319 4.230267 4.457006 3.164826 4.366805 10 H 3.041212 4.100437 3.368748 3.024146 4.831381 11 H 2.380392 3.039251 2.941870 2.894139 3.906414 12 C 2.926685 2.807444 4.014312 2.994776 2.841110 13 C 2.824306 2.222291 3.872345 3.346647 2.442324 14 H 3.876157 3.649044 4.962859 3.766281 3.385456 15 H 3.746874 2.919112 4.731000 4.372751 3.070379 16 H 2.783095 2.445132 3.669334 3.526674 3.095651 6 7 8 9 10 6 H 0.000000 7 C 4.353030 0.000000 8 C 4.115169 1.359213 0.000000 9 H 5.334743 1.102685 2.151578 0.000000 10 H 5.006285 2.222596 1.099605 2.660195 0.000000 11 H 3.855376 2.132870 1.119939 3.074038 1.588813 12 C 3.823301 1.425266 2.446044 2.146073 3.464212 13 C 3.006434 2.454992 2.925964 3.396457 3.954409 14 H 4.610939 2.147134 3.396714 2.379242 4.343259 15 H 3.416017 3.430459 3.878058 4.314778 4.839617 16 H 3.115157 2.640022 2.601590 3.688874 3.461876 11 12 13 14 15 11 H 0.000000 12 C 2.760051 0.000000 13 C 2.731888 1.356385 0.000000 14 H 3.817195 1.103549 2.132697 0.000000 15 H 3.490160 2.254265 1.076057 2.729701 0.000000 16 H 1.986975 2.098582 1.165971 3.053034 1.560046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154737 -1.050918 -0.184723 2 6 0 1.773220 0.156591 -0.109542 3 1 0 1.743112 -1.978216 -0.066729 4 1 0 0.680764 -1.403871 -1.121537 5 1 0 1.880829 0.775386 -1.027468 6 1 0 2.832547 0.298002 0.172667 7 6 0 -1.454541 -0.252380 -0.343888 8 6 0 -0.970888 -1.249759 0.442734 9 1 0 -2.321858 -0.410344 -1.006248 10 1 0 -1.494881 -2.126106 0.850874 11 1 0 -0.570341 -0.983460 1.454124 12 6 0 -0.874069 1.048548 -0.388856 13 6 0 0.083897 1.479340 0.469339 14 1 0 -1.356904 1.763276 -1.077227 15 1 0 0.263428 2.379184 1.031433 16 1 0 0.069166 0.897616 1.479720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4360507 3.5029969 2.3050162 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5956395825 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.235538616905 A.U. after 14 cycles Convg = 0.6902D-08 -V/T = 1.0111 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041534088 -0.001512681 -0.048051177 2 6 -0.007801799 0.005359069 -0.045872368 3 1 0.007004914 -0.021437809 0.034642346 4 1 0.016649886 0.019610615 0.003714443 5 1 0.011353335 0.024757064 0.013012078 6 1 0.007134143 -0.016321022 0.036292606 7 6 0.001375332 0.002035375 -0.010837509 8 6 0.036084238 -0.018311045 0.053943192 9 1 -0.005132281 -0.000919173 -0.004545631 10 1 -0.027064201 0.020002416 -0.021304413 11 1 0.007753160 -0.012348800 -0.021778301 12 6 0.010530552 0.017013702 0.003458507 13 6 -0.022187389 -0.027952137 0.080197093 14 1 -0.003046029 -0.000921749 -0.008342529 15 1 0.025704195 0.008070718 -0.042508493 16 1 -0.016823968 0.002875457 -0.022019845 ------------------------------------------------------------------- Cartesian Forces: Max 0.080197093 RMS 0.024857160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015884818 RMS 0.005091508 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05127 -0.00512 -0.00492 -0.00197 -0.00018 Eigenvalues --- 0.00040 0.00191 0.00309 0.00708 0.00862 Eigenvalues --- 0.00925 0.01043 0.01207 0.01354 0.01407 Eigenvalues --- 0.01578 0.01680 0.01727 0.02040 0.02202 Eigenvalues --- 0.02309 0.03372 0.03522 0.03710 0.05594 Eigenvalues --- 0.05834 0.07012 0.07990 0.12463 0.22881 Eigenvalues --- 0.24943 0.26961 0.29261 0.31766 0.35143 Eigenvalues --- 0.35497 0.35987 0.37364 0.51622 0.53799 Eigenvalues --- 0.60121 0.61837 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R11 R8 1 0.34630 0.32970 0.28398 0.17524 0.16876 D67 A40 A42 D55 A25 1 0.16426 -0.16196 -0.15736 -0.15441 -0.14485 RFO step: Lambda0=4.929822176D-04 Lambda=-5.01720745D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.02427371 RMS(Int)= 0.00212224 Iteration 2 RMS(Cart)= 0.00107648 RMS(Int)= 0.00147698 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00147698 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00147698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56770 0.00533 0.00000 0.01044 0.00991 2.57761 R2 2.08726 0.00166 0.00000 -0.00020 0.00056 2.08783 R3 2.09312 0.00342 0.00000 0.00427 0.00399 2.09711 R4 5.16533 0.00286 0.00000 0.00933 0.00931 5.17464 R5 4.20502 0.00097 0.00000 0.00297 0.00342 4.20844 R6 4.49829 -0.00624 0.00000 -0.04579 -0.04543 4.45286 R7 5.53063 0.00671 0.00000 0.03752 0.03767 5.56830 R8 5.33716 0.00232 0.00000 -0.00444 -0.00528 5.33188 R9 2.10183 0.00298 0.00000 0.00421 0.00411 2.10594 R10 2.08882 0.00203 0.00000 -0.00499 -0.00499 2.08383 R11 5.30530 0.00290 0.00000 -0.03214 -0.03306 5.27224 R12 4.19952 -0.00188 0.00000 -0.04368 -0.04349 4.15603 R13 4.62063 -0.01224 0.00000 -0.10249 -0.10144 4.51919 R14 5.39681 0.00423 0.00000 -0.01501 -0.01618 5.38063 R15 4.81424 -0.00736 0.00000 0.00833 0.00911 4.82335 R16 4.30868 0.00002 0.00000 0.00685 0.00734 4.31602 R17 4.61532 -0.00643 0.00000 0.01047 0.01234 4.62767 R18 2.56854 0.00669 0.00000 0.00568 0.00468 2.57322 R19 2.08377 0.00030 0.00000 -0.00032 -0.00032 2.08345 R20 2.69336 -0.00052 0.00000 -0.00017 -0.00041 2.69296 R21 2.07795 0.00374 0.00000 0.00008 0.00008 2.07803 R22 2.11638 0.00320 0.00000 -0.00020 -0.00040 2.11598 R23 2.56320 0.00799 0.00000 0.00864 0.00773 2.57092 R24 2.08541 0.00098 0.00000 -0.00077 -0.00077 2.08463 R25 2.03345 0.01588 0.00000 0.01593 0.01593 2.04938 R26 2.20337 -0.00963 0.00000 -0.04624 -0.04718 2.15619 A1 2.09174 -0.00086 0.00000 0.02567 0.02655 2.11829 A2 2.12323 -0.00203 0.00000 -0.02563 -0.02561 2.09762 A3 1.74987 -0.00225 0.00000 -0.02816 -0.02867 1.72119 A4 2.09280 -0.00328 0.00000 -0.02006 -0.02081 2.07199 A5 1.84065 -0.00607 0.00000 -0.00919 -0.00971 1.83094 A6 1.62159 0.00853 0.00000 0.02928 0.03030 1.65190 A7 2.43410 0.00264 0.00000 -0.00139 -0.00277 2.43133 A8 1.91377 0.00123 0.00000 -0.02683 -0.02854 1.88523 A9 2.93612 0.00170 0.00000 -0.01013 -0.01500 2.92112 A10 2.76348 -0.00450 0.00000 -0.03661 -0.03889 2.72459 A11 1.85586 0.00073 0.00000 0.00546 0.00535 1.86121 A12 1.44341 -0.00589 0.00000 0.00333 0.00379 1.44720 A13 1.89558 -0.00416 0.00000 0.00430 0.00455 1.90013 A14 0.84999 0.00164 0.00000 0.00371 0.00320 0.85319 A15 0.91451 -0.00053 0.00000 -0.00303 -0.00328 0.91123 A16 0.95401 -0.00010 0.00000 -0.00564 -0.00596 0.94804 A17 1.21597 -0.00210 0.00000 -0.00859 -0.00898 1.20699 A18 1.07620 -0.00078 0.00000 -0.00573 -0.00635 1.06984 A19 1.09325 -0.00478 0.00000 -0.01223 -0.01277 1.08048 A20 2.08609 -0.00326 0.00000 -0.01934 -0.01863 2.06746 A21 2.17007 0.00146 0.00000 0.02422 0.01769 2.18776 A22 1.55886 -0.00068 0.00000 0.00326 0.00314 1.56200 A23 1.61762 0.00806 0.00000 0.04758 0.05230 1.66992 A24 1.40236 -0.00729 0.00000 -0.00786 -0.00671 1.39565 A25 2.02110 -0.00376 0.00000 0.02680 0.02700 2.04809 A26 2.66474 -0.00344 0.00000 -0.07603 -0.07557 2.58917 A27 2.19674 -0.00460 0.00000 -0.08690 -0.08581 2.11093 A28 2.05238 -0.00369 0.00000 -0.09227 -0.09240 1.95998 A29 0.81099 0.00082 0.00000 0.01171 0.01147 0.82246 A30 2.40979 -0.00322 0.00000 -0.00878 -0.00905 2.40073 A31 1.99452 -0.00366 0.00000 -0.00877 -0.00898 1.98554 A32 1.63240 0.00083 0.00000 0.01550 0.01576 1.64817 A33 2.12045 0.00045 0.00000 -0.00183 -0.00243 2.11803 A34 2.14494 -0.00086 0.00000 -0.00172 -0.00174 2.14320 A35 2.01767 0.00041 0.00000 0.00372 0.00428 2.02194 A36 2.25374 -0.00330 0.00000 -0.01465 -0.01526 2.23848 A37 0.59520 0.00312 0.00000 0.01268 0.01315 0.60836 A38 2.00654 -0.00096 0.00000 0.00969 0.01030 2.01684 A39 1.89208 -0.00310 0.00000 -0.01785 -0.01786 1.87422 A40 1.45239 -0.00371 0.00000 -0.03514 -0.03551 1.41687 A41 2.14835 -0.00561 0.00000 -0.03277 -0.03334 2.11500 A42 1.95688 -0.00304 0.00000 -0.02409 -0.02410 1.93278 A43 2.25241 -0.00206 0.00000 -0.00976 -0.01063 2.24178 A44 2.06624 -0.00137 0.00000 0.00328 0.00259 2.06883 A45 1.59554 0.01405 0.00000 0.05090 0.05120 1.64674 A46 2.51736 -0.00136 0.00000 0.01644 0.01603 2.53338 A47 1.66183 -0.00064 0.00000 -0.00700 -0.00750 1.65433 A48 2.31910 -0.00029 0.00000 0.00887 0.00865 2.32776 A49 2.16226 -0.00547 0.00000 -0.01615 -0.01645 2.14581 A50 2.01822 0.00003 0.00000 -0.00408 -0.00398 2.01425 A51 2.09207 0.00539 0.00000 0.02027 0.02053 2.11259 A52 0.82425 0.00084 0.00000 -0.00219 -0.00219 0.82206 A53 2.50967 0.00403 0.00000 0.07405 0.07346 2.58313 A54 1.32688 -0.00466 0.00000 -0.02996 -0.02983 1.29705 A55 2.10248 0.00162 0.00000 0.07291 0.07200 2.17448 A56 1.61113 -0.00455 0.00000 -0.02654 -0.02617 1.58497 A57 2.02463 0.00014 0.00000 0.06121 0.05873 2.08336 A58 1.97858 -0.00151 0.00000 -0.01999 -0.02046 1.95811 A59 2.36589 -0.00535 0.00000 -0.09063 -0.09056 2.27533 A60 1.96156 0.00236 0.00000 0.03036 0.03083 1.99240 A61 1.53746 0.00974 0.00000 0.05141 0.05289 1.59035 D1 1.92030 0.00931 0.00000 0.02995 0.03261 1.95292 D2 -0.11949 -0.00126 0.00000 -0.04760 -0.04811 -0.16760 D3 -2.27602 0.00340 0.00000 0.05798 0.06078 -2.21524 D4 -0.08670 -0.00074 0.00000 -0.01448 -0.01411 -0.10081 D5 -2.12649 -0.01132 0.00000 -0.09203 -0.09483 -2.22133 D6 2.00016 -0.00665 0.00000 0.01355 0.01406 2.01422 D7 -1.32782 0.00623 0.00000 0.00183 0.00131 -1.32651 D8 2.91558 -0.00434 0.00000 -0.07572 -0.07941 2.83617 D9 0.75905 0.00032 0.00000 0.02986 0.02948 0.78853 D10 -1.74285 0.00395 0.00000 0.01307 0.01268 -1.73017 D11 2.50054 -0.00662 0.00000 -0.06448 -0.06804 2.43250 D12 0.34401 -0.00196 0.00000 0.04110 0.04085 0.38486 D13 -2.19650 0.00502 0.00000 0.00391 0.00404 -2.19246 D14 2.04690 -0.00555 0.00000 -0.07364 -0.07668 1.97021 D15 -0.10964 -0.00089 0.00000 0.03194 0.03221 -0.07743 D16 2.19830 0.00269 0.00000 -0.01438 -0.01373 2.18457 D17 -1.08567 -0.00195 0.00000 -0.04973 -0.05226 -1.13793 D18 -2.31109 -0.00344 0.00000 -0.00239 -0.00203 -2.31312 D19 2.49702 0.00442 0.00000 0.01605 0.01663 2.51365 D20 -2.64114 -0.00907 0.00000 -0.07749 -0.07733 -2.71846 D21 3.10213 -0.01253 0.00000 -0.04249 -0.04226 3.05987 D22 -2.72989 -0.00933 0.00000 -0.03910 -0.03902 -2.76891 D23 -1.99518 -0.00948 0.00000 -0.18302 -0.18026 -2.17544 D24 -0.79654 0.00168 0.00000 0.00976 0.00989 -0.78666 D25 -2.21190 -0.00130 0.00000 0.01014 0.01052 -2.20138 D26 -2.76927 -0.00325 0.00000 0.00326 0.00359 -2.76568 D27 1.80431 0.00441 0.00000 0.10948 0.10721 1.91152 D28 0.48894 0.00801 0.00000 0.07920 0.07750 0.56645 D29 -0.67240 0.00043 0.00000 0.09333 0.09169 -0.58071 D30 -1.45750 0.00212 0.00000 0.04282 0.04239 -1.41510 D31 -2.77286 0.00572 0.00000 0.01255 0.01269 -2.76017 D32 2.34898 -0.00186 0.00000 0.02668 0.02688 2.37586 D33 -2.18780 0.00547 0.00000 0.05389 0.05361 -2.13419 D34 2.78002 0.00907 0.00000 0.02361 0.02391 2.80392 D35 1.61867 0.00149 0.00000 0.03774 0.03810 1.65677 D36 -2.67243 0.00208 0.00000 0.04758 0.04745 -2.62498 D37 2.29539 0.00568 0.00000 0.01730 0.01775 2.31314 D38 1.13404 -0.00190 0.00000 0.03143 0.03194 1.16598 D39 3.09434 0.00054 0.00000 0.04169 0.04167 3.13601 D40 1.77897 0.00415 0.00000 0.01141 0.01197 1.79094 D41 0.61762 -0.00343 0.00000 0.02554 0.02616 0.64379 D42 2.21358 -0.00005 0.00000 -0.05407 -0.05398 2.15960 D43 -0.10168 0.00105 0.00000 -0.04648 -0.04561 -0.14729 D44 -2.72647 0.00559 0.00000 0.08517 0.07799 -2.64848 D45 1.24146 0.00668 0.00000 0.09277 0.08635 1.32781 D46 -1.61915 0.00374 0.00000 -0.00435 -0.00482 -1.62397 D47 2.34878 0.00484 0.00000 0.00324 0.00354 2.35232 D48 0.06027 0.00978 0.00000 0.08232 0.08562 0.14589 D49 -1.06989 0.00547 0.00000 0.00380 0.00341 -1.06647 D50 2.08958 -0.00376 0.00000 -0.00087 -0.00031 2.08927 D51 -0.45376 0.00985 0.00000 0.04094 0.04080 -0.41296 D52 -2.51913 -0.00969 0.00000 -0.03741 -0.03736 -2.55649 D53 -1.03427 -0.00370 0.00000 -0.01291 -0.01256 -1.04683 D54 2.70558 0.00991 0.00000 0.02890 0.02854 2.73412 D55 0.64020 -0.00963 0.00000 -0.04944 -0.04961 0.59059 D56 -0.41603 -0.00190 0.00000 0.01559 0.01598 -0.40005 D57 -1.21372 -0.00269 0.00000 0.02023 0.02039 -1.19333 D58 2.08478 -0.00286 0.00000 0.01797 0.01774 2.10252 D59 0.63008 0.00167 0.00000 0.02680 0.02720 0.65728 D60 -0.16761 0.00088 0.00000 0.03144 0.03161 -0.13600 D61 3.13090 0.00070 0.00000 0.02918 0.02895 -3.12334 D62 -2.49474 0.00173 0.00000 0.01547 0.01563 -2.47911 D63 2.99076 0.00094 0.00000 0.02010 0.02004 3.01080 D64 0.00608 0.00076 0.00000 0.01785 0.01738 0.02346 D65 1.61109 0.00402 0.00000 -0.00754 -0.00859 1.60251 D66 -2.37008 -0.00731 0.00000 -0.02703 -0.02459 -2.39468 D67 -0.42186 0.00730 0.00000 0.01980 0.01974 -0.40212 D68 -1.69369 0.00369 0.00000 -0.00744 -0.00810 -1.70179 D69 0.60832 -0.00764 0.00000 -0.02693 -0.02411 0.58422 D70 2.55655 0.00697 0.00000 0.01991 0.02023 2.57677 Item Value Threshold Converged? Maximum Force 0.015885 0.000450 NO RMS Force 0.005092 0.000300 NO Maximum Displacement 0.110984 0.001800 NO RMS Displacement 0.024293 0.001200 NO Predicted change in Energy=-1.952473D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417770 1.049389 0.874673 2 6 0 -0.251772 0.656493 0.285935 3 1 0 -2.307307 0.394171 0.882669 4 1 0 -1.963603 1.937368 0.493769 5 1 0 0.081496 1.184878 -0.636922 6 1 0 -0.035124 -0.358947 -0.085445 7 6 0 -0.524897 3.352454 2.056603 8 6 0 -1.322220 2.411596 2.633886 9 1 0 -0.798201 4.420509 2.066688 10 1 0 -2.064205 2.542322 3.434878 11 1 0 -0.839487 1.520419 3.109870 12 6 0 0.698954 3.030444 1.401418 13 6 0 1.248554 1.786259 1.430254 14 1 0 1.257037 3.889516 0.992203 15 1 0 2.278535 1.476404 1.568952 16 1 0 0.914018 1.148430 2.315213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364013 0.000000 3 H 1.104830 2.156416 0.000000 4 H 1.109743 2.148069 1.628138 0.000000 5 H 2.133325 1.114416 2.939516 2.455022 0.000000 6 H 2.194754 1.102713 2.582101 3.054109 1.643509 7 C 2.738301 3.236985 3.647814 2.552409 3.510153 8 C 2.227009 3.120757 2.847308 2.283937 3.764763 9 H 3.628941 4.199700 4.459899 3.161997 4.307282 10 H 3.033377 4.093545 3.344760 3.004365 4.798567 11 H 2.356350 3.011044 2.895402 2.877754 3.872886 12 C 2.946619 2.789952 4.031953 3.017922 2.818191 13 C 2.821512 2.199276 3.857707 3.349297 2.448856 14 H 3.903169 3.636998 4.993394 3.798926 3.369126 15 H 3.785107 2.953107 4.761529 4.400482 3.126955 16 H 2.742663 2.391451 3.605277 3.495824 3.067494 6 7 8 9 10 6 H 0.000000 7 C 4.313090 0.000000 8 C 4.089900 1.361688 0.000000 9 H 5.296900 1.102514 2.152217 0.000000 10 H 4.992715 2.219330 1.099645 2.646185 0.000000 11 H 3.793290 2.136514 1.119726 3.082280 1.627836 12 C 3.773275 1.425051 2.446854 2.148566 3.465295 13 C 2.923538 2.447531 2.906657 3.396104 3.945190 14 H 4.569512 2.143985 3.395871 2.379176 4.337309 15 H 3.385049 3.408314 3.869639 4.287400 4.845333 16 H 2.989350 2.644821 2.588030 3.701345 3.473672 11 12 13 14 15 11 H 0.000000 12 C 2.750597 0.000000 13 C 2.692897 1.360474 0.000000 14 H 3.806908 1.103140 2.148407 0.000000 15 H 3.478280 2.222203 1.084486 2.683134 0.000000 16 H 1.960774 2.103153 1.141005 3.062935 1.589459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.179041 -1.043894 -0.179287 2 6 0 1.753635 0.192374 -0.134415 3 1 0 1.773432 -1.960658 -0.015300 4 1 0 0.709919 -1.407439 -1.116991 5 1 0 1.825595 0.779103 -1.079134 6 1 0 2.780487 0.406677 0.205624 7 6 0 -1.442754 -0.271879 -0.348036 8 6 0 -0.946928 -1.259129 0.448010 9 1 0 -2.302019 -0.450294 -1.015395 10 1 0 -1.458810 -2.157600 0.822102 11 1 0 -0.525052 -0.979620 1.446851 12 6 0 -0.892235 1.042110 -0.381693 13 6 0 0.069044 1.463955 0.483685 14 1 0 -1.400241 1.750961 -1.057250 15 1 0 0.169584 2.401650 1.019155 16 1 0 0.108295 0.875997 1.460750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4337384 3.5298617 2.3196142 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7328575647 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.216749012444 A.U. after 14 cycles Convg = 0.8131D-08 -V/T = 1.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038120297 -0.000087891 -0.047186203 2 6 -0.008899780 0.005436012 -0.041272667 3 1 0.010144196 -0.018566737 0.032791004 4 1 0.014614220 0.016003735 0.003005297 5 1 0.009166549 0.020162208 0.013065530 6 1 0.006593695 -0.012307899 0.032969569 7 6 0.001359988 0.001482666 -0.010082934 8 6 0.034654376 -0.017742983 0.048720667 9 1 -0.004927394 -0.000989346 -0.004309971 10 1 -0.023360038 0.017124715 -0.021097193 11 1 0.005026511 -0.009035832 -0.018692834 12 6 0.004558435 0.015382757 0.007465425 13 6 -0.012491091 -0.019341777 0.067488717 14 1 -0.001751288 -0.002270313 -0.008002514 15 1 0.019799754 0.006335407 -0.040564455 16 1 -0.016367836 -0.001584722 -0.014297438 ------------------------------------------------------------------- Cartesian Forces: Max 0.067488717 RMS 0.022003219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011806623 RMS 0.004336516 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05115 -0.00769 -0.00431 -0.00109 -0.00019 Eigenvalues --- 0.00082 0.00209 0.00306 0.00707 0.00889 Eigenvalues --- 0.00925 0.01083 0.01209 0.01385 0.01471 Eigenvalues --- 0.01601 0.01674 0.01748 0.02009 0.02158 Eigenvalues --- 0.02340 0.03460 0.03656 0.03756 0.05531 Eigenvalues --- 0.05782 0.06976 0.08002 0.12760 0.22859 Eigenvalues --- 0.24923 0.26956 0.29252 0.31737 0.35143 Eigenvalues --- 0.35495 0.35987 0.37337 0.51583 0.53792 Eigenvalues --- 0.60041 0.61644 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R11 R8 1 0.34622 0.32787 0.28522 0.17859 0.16831 D67 A40 A42 D55 A25 1 0.16738 -0.16122 -0.15618 -0.15544 -0.14799 RFO step: Lambda0=2.275666714D-04 Lambda=-4.44157567D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.02434901 RMS(Int)= 0.00777650 Iteration 2 RMS(Cart)= 0.00350515 RMS(Int)= 0.00330151 Iteration 3 RMS(Cart)= 0.00008831 RMS(Int)= 0.00329888 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00329888 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00329888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57761 0.00201 0.00000 -0.00065 -0.00159 2.57602 R2 2.08783 0.00046 0.00000 0.00116 0.00343 2.09126 R3 2.09711 0.00219 0.00000 -0.00356 -0.00434 2.09277 R4 5.17464 0.00243 0.00000 0.00191 0.00192 5.17656 R5 4.20844 0.00088 0.00000 -0.00884 -0.00758 4.20086 R6 4.45286 -0.00511 0.00000 -0.02492 -0.02294 4.42991 R7 5.56830 0.00523 0.00000 0.04354 0.04478 5.61308 R8 5.33188 0.00254 0.00000 0.03654 0.03607 5.36795 R9 2.10594 0.00174 0.00000 -0.00465 -0.00541 2.10053 R10 2.08383 0.00153 0.00000 -0.00342 -0.00342 2.08041 R11 5.27224 0.00213 0.00000 -0.00246 -0.00494 5.26731 R12 4.15603 -0.00133 0.00000 0.00448 0.00610 4.16213 R13 4.51919 -0.00947 0.00000 -0.07154 -0.07125 4.44794 R14 5.38063 0.00224 0.00000 -0.06317 -0.06667 5.31397 R15 4.82335 -0.00636 0.00000 -0.00315 -0.00102 4.82233 R16 4.31602 0.00002 0.00000 0.02369 0.02493 4.34094 R17 4.62767 -0.00650 0.00000 -0.01585 -0.01180 4.61586 R18 2.57322 0.00471 0.00000 0.00109 0.00044 2.57366 R19 2.08345 0.00022 0.00000 -0.00119 -0.00119 2.08226 R20 2.69296 -0.00211 0.00000 -0.01398 -0.01358 2.67938 R21 2.07803 0.00243 0.00000 -0.00282 -0.00282 2.07521 R22 2.11598 0.00163 0.00000 -0.00857 -0.00970 2.10628 R23 2.57092 0.00804 0.00000 -0.00053 -0.00849 2.56243 R24 2.08463 0.00031 0.00000 -0.00058 -0.00058 2.08405 R25 2.04938 0.01181 0.00000 0.01276 0.01276 2.06214 R26 2.15619 -0.00282 0.00000 0.01136 0.00905 2.16524 A1 2.11829 -0.00030 0.00000 0.03142 0.02883 2.14713 A2 2.09762 -0.00173 0.00000 -0.01974 -0.02083 2.07679 A3 1.72119 -0.00197 0.00000 -0.02173 -0.02313 1.69807 A4 2.07199 -0.00317 0.00000 -0.03067 -0.03148 2.04051 A5 1.83094 -0.00520 0.00000 -0.03324 -0.03319 1.79776 A6 1.65190 0.00748 0.00000 0.05618 0.06266 1.71455 A7 2.43133 0.00160 0.00000 -0.02409 -0.02679 2.40455 A8 1.88523 0.00026 0.00000 -0.05310 -0.05884 1.82638 A9 2.92112 0.00010 0.00000 -0.04902 -0.05939 2.86173 A10 2.72459 -0.00407 0.00000 -0.05511 -0.06548 2.65911 A11 1.86121 0.00038 0.00000 0.01769 0.01722 1.87843 A12 1.44720 -0.00517 0.00000 -0.00580 -0.00417 1.44303 A13 1.90013 -0.00364 0.00000 -0.01055 -0.01022 1.88992 A14 0.85319 0.00119 0.00000 0.00113 0.00036 0.85355 A15 0.91123 -0.00031 0.00000 -0.00761 -0.00913 0.90210 A16 0.94804 -0.00067 0.00000 -0.01322 -0.01369 0.93435 A17 1.20699 -0.00189 0.00000 -0.01980 -0.02137 1.18561 A18 1.06984 -0.00097 0.00000 -0.01727 -0.01837 1.05147 A19 1.08048 -0.00381 0.00000 -0.02567 -0.02705 1.05342 A20 2.06746 -0.00243 0.00000 -0.00874 -0.00661 2.06085 A21 2.18776 0.00037 0.00000 0.00710 0.00108 2.18884 A22 1.56200 -0.00017 0.00000 0.00344 0.00275 1.56476 A23 1.66992 0.00732 0.00000 0.06261 0.06499 1.73491 A24 1.39565 -0.00607 0.00000 -0.01756 -0.01613 1.37952 A25 2.04809 -0.00272 0.00000 0.00120 0.00164 2.04974 A26 2.58917 -0.00287 0.00000 -0.06236 -0.06461 2.52456 A27 2.11093 -0.00450 0.00000 -0.07245 -0.07207 2.03886 A28 1.95998 -0.00421 0.00000 -0.08255 -0.08366 1.87632 A29 0.82246 0.00152 0.00000 0.00600 0.00473 0.82718 A30 2.40073 -0.00312 0.00000 -0.03701 -0.03817 2.36257 A31 1.98554 -0.00333 0.00000 -0.03524 -0.03604 1.94950 A32 1.64817 0.00072 0.00000 0.01680 0.01793 1.66609 A33 2.11803 0.00037 0.00000 -0.00285 -0.00495 2.11308 A34 2.14320 -0.00104 0.00000 -0.01234 -0.01270 2.13050 A35 2.02194 0.00066 0.00000 0.01519 0.01766 2.03961 A36 2.23848 -0.00393 0.00000 -0.06625 -0.06858 2.16990 A37 0.60836 0.00260 0.00000 0.02699 0.02910 0.63745 A38 2.01684 -0.00057 0.00000 0.02040 0.02200 2.03884 A39 1.87422 -0.00344 0.00000 -0.07360 -0.07305 1.80117 A40 1.41687 -0.00317 0.00000 -0.02330 -0.02541 1.39146 A41 2.11500 -0.00587 0.00000 -0.08650 -0.08814 2.02686 A42 1.93278 -0.00247 0.00000 -0.00801 -0.00804 1.92474 A43 2.24178 -0.00211 0.00000 -0.00024 -0.00588 2.23590 A44 2.06883 -0.00034 0.00000 0.00470 0.00368 2.07251 A45 1.64674 0.01171 0.00000 0.07880 0.08034 1.72709 A46 2.53338 -0.00113 0.00000 -0.00124 -0.00187 2.53152 A47 1.65433 -0.00077 0.00000 -0.01560 -0.01638 1.63795 A48 2.32776 0.00006 0.00000 0.00533 0.00287 2.33063 A49 2.14581 -0.00351 0.00000 -0.00414 -0.00483 2.14098 A50 2.01425 -0.00009 0.00000 -0.00383 -0.00160 2.01265 A51 2.11259 0.00360 0.00000 0.01022 0.00871 2.12131 A52 0.82206 0.00013 0.00000 -0.00683 -0.00681 0.81525 A53 2.58313 0.00141 0.00000 -0.01869 -0.01963 2.56349 A54 1.29705 -0.00447 0.00000 -0.04200 -0.04214 1.25491 A55 2.17448 -0.00004 0.00000 -0.01502 -0.01561 2.15887 A56 1.58497 -0.00376 0.00000 -0.01129 -0.01089 1.57408 A57 2.08336 -0.00094 0.00000 -0.00787 -0.00885 2.07452 A58 1.95811 -0.00231 0.00000 -0.03895 -0.03949 1.91862 A59 2.27533 -0.00199 0.00000 0.01290 0.01174 2.28707 A60 1.99240 0.00072 0.00000 -0.00038 0.00131 1.99371 A61 1.59035 0.00789 0.00000 0.03392 0.03346 1.62381 D1 1.95292 0.00862 0.00000 0.09578 0.10524 2.05816 D2 -0.16760 -0.00085 0.00000 -0.00355 0.00335 -0.16425 D3 -2.21524 0.00453 0.00000 0.09658 0.10680 -2.10844 D4 -0.10081 -0.00077 0.00000 -0.00095 -0.00076 -0.10157 D5 -2.22133 -0.01024 0.00000 -0.10028 -0.10265 -2.32397 D6 2.01422 -0.00486 0.00000 -0.00015 0.00080 2.01502 D7 -1.32651 0.00506 0.00000 0.01296 0.01223 -1.31428 D8 2.83617 -0.00442 0.00000 -0.08637 -0.08966 2.74651 D9 0.78853 0.00097 0.00000 0.01376 0.01379 0.80232 D10 -1.73017 0.00309 0.00000 0.00841 0.00863 -1.72155 D11 2.43250 -0.00638 0.00000 -0.09092 -0.09326 2.33924 D12 0.38486 -0.00100 0.00000 0.00921 0.01019 0.39505 D13 -2.19246 0.00412 0.00000 0.01567 0.01572 -2.17674 D14 1.97021 -0.00535 0.00000 -0.08366 -0.08617 1.88404 D15 -0.07743 0.00003 0.00000 0.01647 0.01728 -0.06015 D16 2.18457 0.00270 0.00000 0.01480 0.01502 2.19959 D17 -1.13793 -0.00237 0.00000 -0.08578 -0.09353 -1.23145 D18 -2.31312 -0.00254 0.00000 -0.01069 -0.00911 -2.32224 D19 2.51365 0.00370 0.00000 0.02235 0.02431 2.53796 D20 -2.71846 -0.00807 0.00000 -0.09025 -0.08968 -2.80815 D21 3.05987 -0.01134 0.00000 -0.09027 -0.08702 2.97284 D22 -2.76891 -0.00857 0.00000 -0.08644 -0.08418 -2.85309 D23 -2.17544 -0.00990 0.00000 -0.25707 -0.23721 -2.41265 D24 -0.78666 0.00136 0.00000 0.02526 0.02081 -0.76585 D25 -2.20138 -0.00145 0.00000 0.00102 -0.00286 -2.20424 D26 -2.76568 -0.00282 0.00000 -0.00615 -0.01003 -2.77571 D27 1.91152 0.00419 0.00000 0.14747 0.13852 2.05004 D28 0.56645 0.00798 0.00000 0.15358 0.14511 0.71156 D29 -0.58071 0.00089 0.00000 0.14044 0.13179 -0.44892 D30 -1.41510 0.00189 0.00000 0.02586 0.02590 -1.38920 D31 -2.76017 0.00567 0.00000 0.03197 0.03249 -2.72768 D32 2.37586 -0.00142 0.00000 0.01884 0.01917 2.39503 D33 -2.13419 0.00444 0.00000 0.02429 0.02500 -2.10919 D34 2.80392 0.00822 0.00000 0.03040 0.03159 2.83551 D35 1.65677 0.00113 0.00000 0.01727 0.01827 1.67504 D36 -2.62498 0.00173 0.00000 0.01107 0.01157 -2.61340 D37 2.31314 0.00551 0.00000 0.01718 0.01817 2.33130 D38 1.16598 -0.00158 0.00000 0.00405 0.00484 1.17083 D39 3.13601 0.00067 0.00000 0.00683 0.00731 -3.13987 D40 1.79094 0.00446 0.00000 0.01294 0.01390 1.80484 D41 0.64379 -0.00264 0.00000 -0.00019 0.00058 0.64436 D42 2.15960 0.00014 0.00000 -0.02149 -0.02262 2.13698 D43 -0.14729 0.00127 0.00000 0.00086 -0.00083 -0.14812 D44 -2.64848 0.00525 0.00000 0.09153 0.08772 -2.56076 D45 1.32781 0.00639 0.00000 0.11387 0.10951 1.43732 D46 -1.62397 0.00307 0.00000 0.00313 0.00276 -1.62121 D47 2.35232 0.00420 0.00000 0.02548 0.02455 2.37688 D48 0.14589 0.00763 0.00000 0.05208 0.05561 0.20150 D49 -1.06647 0.00496 0.00000 0.03450 0.03332 -1.03315 D50 2.08927 -0.00369 0.00000 -0.03650 -0.03416 2.05511 D51 -0.41296 0.00915 0.00000 0.09028 0.09111 -0.32185 D52 -2.55649 -0.00815 0.00000 -0.05141 -0.05145 -2.60794 D53 -1.04683 -0.00363 0.00000 -0.03859 -0.03686 -1.08368 D54 2.73412 0.00920 0.00000 0.08819 0.08842 2.82254 D55 0.59059 -0.00810 0.00000 -0.05350 -0.05414 0.53645 D56 -0.40005 -0.00151 0.00000 0.00568 0.00727 -0.39278 D57 -1.19333 -0.00181 0.00000 0.01306 0.01375 -1.17958 D58 2.10252 -0.00220 0.00000 -0.00427 -0.00464 2.09788 D59 0.65728 0.00166 0.00000 0.03327 0.03473 0.69200 D60 -0.13600 0.00135 0.00000 0.04065 0.04120 -0.09480 D61 -3.12334 0.00096 0.00000 0.02332 0.02281 -3.10052 D62 -2.47911 0.00171 0.00000 0.03133 0.03220 -2.44691 D63 3.01080 0.00141 0.00000 0.03871 0.03867 3.04948 D64 0.02346 0.00102 0.00000 0.02138 0.02029 0.04375 D65 1.60251 0.00211 0.00000 -0.02137 -0.02166 1.58084 D66 -2.39468 -0.00511 0.00000 -0.03637 -0.03871 -2.43339 D67 -0.40212 0.00641 0.00000 0.02794 0.02749 -0.37463 D68 -1.70179 0.00215 0.00000 -0.00438 -0.00313 -1.70492 D69 0.58422 -0.00506 0.00000 -0.01939 -0.02018 0.56404 D70 2.57677 0.00646 0.00000 0.04492 0.04602 2.62279 Item Value Threshold Converged? Maximum Force 0.011807 0.000450 NO RMS Force 0.004337 0.000300 NO Maximum Displacement 0.142041 0.001800 NO RMS Displacement 0.025525 0.001200 NO Predicted change in Energy=-2.414266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436321 1.055865 0.867152 2 6 0 -0.264741 0.680932 0.279736 3 1 0 -2.308560 0.380857 0.957834 4 1 0 -1.966547 1.949746 0.484688 5 1 0 0.065152 1.231473 -0.627804 6 1 0 -0.004196 -0.343803 -0.026896 7 6 0 -0.514614 3.348951 2.048704 8 6 0 -1.291879 2.396374 2.634605 9 1 0 -0.817735 4.408321 2.047059 10 1 0 -2.092158 2.535026 3.373703 11 1 0 -0.798829 1.500826 3.078696 12 6 0 0.712460 3.032735 1.412590 13 6 0 1.249003 1.787624 1.435091 14 1 0 1.271119 3.894497 1.010714 15 1 0 2.280953 1.454221 1.556443 16 1 0 0.870901 1.128059 2.292328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363170 0.000000 3 H 1.106645 2.174180 0.000000 4 H 1.107448 2.132613 1.673993 0.000000 5 H 2.126065 1.111555 2.978642 2.425151 0.000000 6 H 2.193028 1.100903 2.608624 3.061520 1.687422 7 C 2.739316 3.210920 3.635633 2.551868 3.461724 8 C 2.222997 3.089201 2.812030 2.297127 3.720462 9 H 3.607463 4.162050 4.430513 3.131352 4.245791 10 H 2.983428 4.043483 3.244025 2.950379 4.729196 11 H 2.344208 2.965072 2.834021 2.879925 3.815384 12 C 2.970316 2.787339 4.045470 3.034954 2.797634 13 C 2.840597 2.202506 3.855260 3.356980 2.442610 14 H 3.925388 3.635958 5.016230 3.813298 3.351237 15 H 3.801570 2.951019 4.751218 4.408567 3.119346 16 H 2.712860 2.353748 3.528195 3.463212 3.031022 6 7 8 9 10 6 H 0.000000 7 C 4.266741 0.000000 8 C 4.031164 1.361920 0.000000 9 H 5.248411 1.101885 2.148943 0.000000 10 H 4.920500 2.215118 1.098152 2.625524 0.000000 11 H 3.698486 2.134767 1.114595 3.085152 1.682052 12 C 3.739883 1.417866 2.432211 2.153203 3.458260 13 C 2.872438 2.434051 2.874977 3.393223 3.934487 14 H 4.546014 2.136325 3.383837 2.387747 4.329378 15 H 3.310855 3.412846 3.849054 4.309209 4.857435 16 H 2.882876 2.628947 2.530492 3.697535 3.453787 11 12 13 14 15 11 H 0.000000 12 C 2.721516 0.000000 13 C 2.641459 1.355981 0.000000 14 H 3.780330 1.102832 2.149301 0.000000 15 H 3.435765 2.229926 1.091240 2.696763 0.000000 16 H 1.882904 2.104003 1.145793 3.075042 1.623624 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234454 -0.999760 -0.189494 2 6 0 1.727557 0.270684 -0.157029 3 1 0 1.843943 -1.889727 0.057781 4 1 0 0.778806 -1.374889 -1.126566 5 1 0 1.742171 0.850606 -1.105201 6 1 0 2.708065 0.564219 0.248471 7 6 0 -1.419236 -0.338806 -0.347352 8 6 0 -0.869923 -1.279462 0.470112 9 1 0 -2.250909 -0.590099 -1.025085 10 1 0 -1.298939 -2.241535 0.780431 11 1 0 -0.442785 -0.956588 1.447674 12 6 0 -0.953891 1.000269 -0.373350 13 6 0 -0.009811 1.463811 0.482527 14 1 0 -1.504800 1.677981 -1.046733 15 1 0 0.070555 2.412942 1.014971 16 1 0 0.098998 0.846676 1.441770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4414255 3.5606423 2.3402126 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9898508848 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.193575499566 A.U. after 14 cycles Convg = 0.6317D-08 -V/T = 1.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035300892 -0.002142813 -0.042553099 2 6 -0.010497948 0.001046475 -0.037695105 3 1 0.013607735 -0.012432784 0.028535676 4 1 0.010346490 0.012983547 0.002490745 5 1 0.008399582 0.016079333 0.011172490 6 1 0.006187413 -0.008206173 0.028700902 7 6 -0.005943614 0.002020882 -0.004263731 8 6 0.026482430 -0.013226365 0.042218484 9 1 -0.003881626 -0.000735963 -0.004391889 10 1 -0.017628129 0.013178258 -0.019057912 11 1 0.002134899 -0.007279453 -0.013277027 12 6 0.010437775 0.017912645 0.003103790 13 6 -0.006921952 -0.026240485 0.067539471 14 1 -0.000700469 -0.002227647 -0.007967280 15 1 0.013263274 0.008166819 -0.038236993 16 1 -0.009984968 0.001103724 -0.016318521 ------------------------------------------------------------------- Cartesian Forces: Max 0.067539471 RMS 0.019960269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010091234 RMS 0.003817164 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05058 -0.00800 -0.00446 -0.00044 -0.00013 Eigenvalues --- 0.00159 0.00266 0.00348 0.00706 0.00883 Eigenvalues --- 0.00923 0.01075 0.01232 0.01413 0.01532 Eigenvalues --- 0.01649 0.01665 0.01745 0.02088 0.02199 Eigenvalues --- 0.02330 0.03375 0.03505 0.03694 0.05426 Eigenvalues --- 0.05703 0.06918 0.07950 0.12803 0.22828 Eigenvalues --- 0.24932 0.26895 0.29210 0.31724 0.35137 Eigenvalues --- 0.35482 0.35980 0.37303 0.51623 0.53746 Eigenvalues --- 0.59792 0.61327 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R11 R8 1 0.35101 0.32785 0.27009 0.18069 0.17616 D67 A40 D55 A42 A25 1 0.17089 -0.16506 -0.16384 -0.15477 -0.14823 RFO step: Lambda0=1.590769210D-03 Lambda=-3.75680769D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.02315587 RMS(Int)= 0.00475245 Iteration 2 RMS(Cart)= 0.00224172 RMS(Int)= 0.00307369 Iteration 3 RMS(Cart)= 0.00003708 RMS(Int)= 0.00307319 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00307319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57602 0.00253 0.00000 0.00865 0.00744 2.58346 R2 2.09126 -0.00132 0.00000 0.00164 0.00347 2.09473 R3 2.09277 0.00234 0.00000 -0.00044 -0.00111 2.09166 R4 5.17656 0.00249 0.00000 -0.02489 -0.02460 5.15196 R5 4.20086 0.00240 0.00000 -0.04857 -0.04810 4.15276 R6 4.42991 -0.00250 0.00000 -0.01749 -0.01608 4.41383 R7 5.61308 0.00615 0.00000 0.02795 0.02959 5.64268 R8 5.36795 0.00371 0.00000 0.00678 0.00613 5.37408 R9 2.10053 0.00081 0.00000 -0.00242 -0.00259 2.09795 R10 2.08041 0.00111 0.00000 -0.00294 -0.00294 2.07746 R11 5.26731 0.00272 0.00000 -0.02547 -0.02791 5.23940 R12 4.16213 -0.00066 0.00000 -0.03534 -0.03413 4.12800 R13 4.44794 -0.00786 0.00000 -0.07934 -0.07857 4.36937 R14 5.31397 -0.00050 0.00000 -0.11995 -0.12264 5.19132 R15 4.82233 -0.00519 0.00000 0.02297 0.02464 4.84698 R16 4.34094 0.00078 0.00000 0.01370 0.01443 4.35537 R17 4.61586 -0.00437 0.00000 -0.00474 -0.00178 4.61409 R18 2.57366 0.00376 0.00000 0.00765 0.00747 2.58113 R19 2.08226 0.00037 0.00000 -0.00067 -0.00067 2.08159 R20 2.67938 0.00486 0.00000 -0.00202 -0.00046 2.67891 R21 2.07521 0.00168 0.00000 -0.00085 -0.00085 2.07435 R22 2.10628 0.00167 0.00000 -0.00125 -0.00215 2.10413 R23 2.56243 0.01009 0.00000 0.00607 -0.00117 2.56127 R24 2.08405 0.00081 0.00000 -0.00199 -0.00199 2.08206 R25 2.06214 0.00580 0.00000 0.00690 0.00690 2.06905 R26 2.16524 -0.00717 0.00000 -0.03784 -0.03979 2.12544 A1 2.14713 -0.00021 0.00000 0.02074 0.01627 2.16339 A2 2.07679 -0.00096 0.00000 -0.01172 -0.01217 2.06461 A3 1.69807 -0.00077 0.00000 -0.02189 -0.02321 1.67486 A4 2.04051 -0.00180 0.00000 -0.02199 -0.02293 2.01757 A5 1.79776 -0.00305 0.00000 -0.02094 -0.02099 1.77677 A6 1.71455 0.00632 0.00000 0.04935 0.05499 1.76954 A7 2.40455 -0.00031 0.00000 -0.02782 -0.03079 2.37376 A8 1.82638 -0.00213 0.00000 -0.07587 -0.07963 1.74675 A9 2.86173 -0.00123 0.00000 -0.06376 -0.07238 2.78935 A10 2.65911 -0.00510 0.00000 -0.08072 -0.08783 2.57128 A11 1.87843 -0.00039 0.00000 0.03117 0.03118 1.90961 A12 1.44303 -0.00364 0.00000 0.02085 0.02222 1.46525 A13 1.88992 -0.00175 0.00000 0.01860 0.01879 1.90871 A14 0.85355 0.00116 0.00000 0.00668 0.00632 0.85986 A15 0.90210 0.00115 0.00000 -0.00186 -0.00322 0.89888 A16 0.93435 0.00041 0.00000 -0.00273 -0.00303 0.93132 A17 1.18561 -0.00048 0.00000 -0.00675 -0.00831 1.17730 A18 1.05147 0.00025 0.00000 -0.00372 -0.00439 1.04708 A19 1.05342 -0.00202 0.00000 -0.01036 -0.01154 1.04188 A20 2.06085 -0.00103 0.00000 -0.01008 -0.00867 2.05218 A21 2.18884 0.00003 0.00000 0.00153 -0.00255 2.18629 A22 1.56476 0.00064 0.00000 0.01043 0.01015 1.57491 A23 1.73491 0.00565 0.00000 0.04202 0.04424 1.77915 A24 1.37952 -0.00486 0.00000 0.00077 0.00155 1.38107 A25 2.04974 -0.00309 0.00000 0.01414 0.01447 2.06421 A26 2.52456 -0.00295 0.00000 -0.05725 -0.05908 2.46548 A27 2.03886 -0.00492 0.00000 -0.06533 -0.06539 1.97347 A28 1.87632 -0.00428 0.00000 -0.07123 -0.07228 1.80404 A29 0.82718 0.00111 0.00000 0.00444 0.00362 0.83080 A30 2.36257 -0.00278 0.00000 -0.02774 -0.02879 2.33378 A31 1.94950 -0.00301 0.00000 -0.02844 -0.02912 1.92038 A32 1.66609 0.00037 0.00000 0.02188 0.02274 1.68884 A33 2.11308 0.00002 0.00000 -0.00690 -0.00814 2.10494 A34 2.13050 -0.00097 0.00000 -0.00497 -0.00544 2.12506 A35 2.03961 0.00094 0.00000 0.01186 0.01358 2.05318 A36 2.16990 -0.00370 0.00000 -0.04042 -0.04233 2.12757 A37 0.63745 0.00223 0.00000 0.03166 0.03321 0.67066 A38 2.03884 -0.00072 0.00000 0.03101 0.03188 2.07072 A39 1.80117 -0.00282 0.00000 -0.04693 -0.04570 1.75547 A40 1.39146 -0.00319 0.00000 -0.01523 -0.01741 1.37405 A41 2.02686 -0.00553 0.00000 -0.06257 -0.06405 1.96281 A42 1.92474 -0.00211 0.00000 0.01403 0.01427 1.93901 A43 2.23590 -0.00269 0.00000 -0.01542 -0.01690 2.21900 A44 2.07251 0.00085 0.00000 0.00376 0.00354 2.07605 A45 1.72709 0.00921 0.00000 0.04310 0.04372 1.77081 A46 2.53152 -0.00122 0.00000 0.00472 0.00435 2.53587 A47 1.63795 -0.00127 0.00000 -0.01801 -0.01890 1.61905 A48 2.33063 -0.00033 0.00000 0.00682 0.00460 2.33523 A49 2.14098 -0.00388 0.00000 -0.01522 -0.01638 2.12459 A50 2.01265 0.00050 0.00000 0.00298 0.00565 2.01830 A51 2.12131 0.00343 0.00000 0.01421 0.01267 2.13398 A52 0.81525 0.00015 0.00000 -0.00198 -0.00197 0.81329 A53 2.56349 0.00153 0.00000 0.02831 0.02729 2.59078 A54 1.25491 -0.00316 0.00000 -0.02019 -0.02047 1.23444 A55 2.15887 0.00033 0.00000 0.02457 0.02386 2.18273 A56 1.57408 -0.00376 0.00000 -0.00947 -0.00934 1.56474 A57 2.07452 -0.00093 0.00000 0.01465 0.01350 2.08801 A58 1.91862 -0.00156 0.00000 -0.01656 -0.01712 1.90150 A59 2.28707 -0.00195 0.00000 -0.03823 -0.03949 2.24758 A60 1.99371 0.00131 0.00000 0.00987 0.01254 2.00625 A61 1.62381 0.00653 0.00000 0.03829 0.03828 1.66209 D1 2.05816 0.00858 0.00000 0.09402 0.10086 2.15901 D2 -0.16425 0.00013 0.00000 0.03277 0.03801 -0.12623 D3 -2.10844 0.00502 0.00000 0.11394 0.12137 -1.98707 D4 -0.10157 -0.00034 0.00000 0.00460 0.00466 -0.09691 D5 -2.32397 -0.00879 0.00000 -0.05664 -0.05819 -2.38216 D6 2.01502 -0.00390 0.00000 0.02452 0.02517 2.04019 D7 -1.31428 0.00415 0.00000 -0.00939 -0.00956 -1.32383 D8 2.74651 -0.00429 0.00000 -0.07064 -0.07241 2.67410 D9 0.80232 0.00059 0.00000 0.01053 0.01095 0.81327 D10 -1.72155 0.00251 0.00000 -0.01225 -0.01192 -1.73347 D11 2.33924 -0.00593 0.00000 -0.07349 -0.07477 2.26447 D12 0.39505 -0.00105 0.00000 0.00767 0.00859 0.40363 D13 -2.17674 0.00302 0.00000 -0.01261 -0.01235 -2.18910 D14 1.88404 -0.00542 0.00000 -0.07385 -0.07520 1.80884 D15 -0.06015 -0.00054 0.00000 0.00731 0.00815 -0.05200 D16 2.19959 0.00185 0.00000 0.01486 0.01448 2.21407 D17 -1.23145 -0.00369 0.00000 -0.10303 -0.10724 -1.33869 D18 -2.32224 -0.00157 0.00000 0.00571 0.00636 -2.31587 D19 2.53796 0.00310 0.00000 0.02415 0.02524 2.56321 D20 -2.80815 -0.00679 0.00000 -0.06499 -0.06558 -2.87372 D21 2.97284 -0.00901 0.00000 -0.05843 -0.05693 2.91591 D22 -2.85309 -0.00640 0.00000 -0.05529 -0.05466 -2.90775 D23 -2.41265 -0.00970 0.00000 -0.21677 -0.19464 -2.60729 D24 -0.76585 0.00034 0.00000 0.02587 0.02074 -0.74511 D25 -2.20424 -0.00103 0.00000 0.00563 0.00104 -2.20320 D26 -2.77571 -0.00161 0.00000 0.00065 -0.00376 -2.77947 D27 2.05004 0.00353 0.00000 0.10778 0.09714 2.14718 D28 0.71156 0.00740 0.00000 0.11588 0.10654 0.81810 D29 -0.44892 0.00099 0.00000 0.10119 0.09112 -0.35780 D30 -1.38920 0.00113 0.00000 0.03351 0.03357 -1.35563 D31 -2.72768 0.00499 0.00000 0.04161 0.04298 -2.68470 D32 2.39503 -0.00142 0.00000 0.02693 0.02755 2.42258 D33 -2.10919 0.00360 0.00000 0.02394 0.02487 -2.08433 D34 2.83551 0.00746 0.00000 0.03204 0.03427 2.86978 D35 1.67504 0.00106 0.00000 0.01736 0.01884 1.69388 D36 -2.61340 0.00162 0.00000 0.01334 0.01379 -2.59961 D37 2.33130 0.00549 0.00000 0.02144 0.02319 2.35450 D38 1.17083 -0.00092 0.00000 0.00675 0.00777 1.17860 D39 -3.13987 0.00115 0.00000 0.00897 0.00935 -3.13051 D40 1.80484 0.00501 0.00000 0.01707 0.01876 1.82360 D41 0.64436 -0.00139 0.00000 0.00239 0.00333 0.64770 D42 2.13698 0.00073 0.00000 -0.02745 -0.02835 2.10863 D43 -0.14812 0.00187 0.00000 -0.01490 -0.01707 -0.16519 D44 -2.56076 0.00422 0.00000 0.05653 0.05437 -2.50640 D45 1.43732 0.00536 0.00000 0.06908 0.06565 1.50297 D46 -1.62121 0.00142 0.00000 -0.00610 -0.00625 -1.62746 D47 2.37688 0.00257 0.00000 0.00644 0.00503 2.38191 D48 0.20150 0.00726 0.00000 0.06515 0.06760 0.26911 D49 -1.03315 0.00344 0.00000 0.01921 0.01861 -1.01454 D50 2.05511 -0.00289 0.00000 -0.01598 -0.01344 2.04167 D51 -0.32185 0.00811 0.00000 0.05039 0.05021 -0.27164 D52 -2.60794 -0.00687 0.00000 -0.01534 -0.01517 -2.62311 D53 -1.08368 -0.00261 0.00000 -0.01277 -0.01090 -1.09458 D54 2.82254 0.00839 0.00000 0.05361 0.05275 2.87529 D55 0.53645 -0.00659 0.00000 -0.01213 -0.01263 0.52382 D56 -0.39278 -0.00111 0.00000 0.00416 0.00564 -0.38714 D57 -1.17958 -0.00153 0.00000 0.01714 0.01749 -1.16209 D58 2.09788 -0.00229 0.00000 -0.00026 -0.00047 2.09741 D59 0.69200 0.00160 0.00000 0.01661 0.01810 0.71010 D60 -0.09480 0.00119 0.00000 0.02959 0.02994 -0.06486 D61 -3.10052 0.00043 0.00000 0.01219 0.01198 -3.08854 D62 -2.44691 0.00187 0.00000 0.01972 0.02060 -2.42631 D63 3.04948 0.00145 0.00000 0.03270 0.03244 3.08192 D64 0.04375 0.00069 0.00000 0.01530 0.01448 0.05824 D65 1.58084 0.00164 0.00000 -0.02149 -0.02138 1.55947 D66 -2.43339 -0.00549 0.00000 -0.03816 -0.03875 -2.47214 D67 -0.37463 0.00496 0.00000 -0.00029 0.00004 -0.37459 D68 -1.70492 0.00217 0.00000 -0.00407 -0.00297 -1.70788 D69 0.56404 -0.00496 0.00000 -0.02074 -0.02034 0.54370 D70 2.62279 0.00549 0.00000 0.01713 0.01846 2.64125 Item Value Threshold Converged? Maximum Force 0.010091 0.000450 NO RMS Force 0.003817 0.000300 NO Maximum Displacement 0.163286 0.001800 NO RMS Displacement 0.024150 0.001200 NO Predicted change in Energy=-1.655070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452754 1.070109 0.864279 2 6 0 -0.271785 0.710345 0.277031 3 1 0 -2.293196 0.370108 1.044241 4 1 0 -1.986641 1.955673 0.469462 5 1 0 0.043870 1.270517 -0.628002 6 1 0 0.023309 -0.317641 0.022619 7 6 0 -0.504545 3.339783 2.039937 8 6 0 -1.279509 2.377448 2.622134 9 1 0 -0.828270 4.392653 2.033702 10 1 0 -2.116213 2.530385 3.316025 11 1 0 -0.786009 1.482683 3.064444 12 6 0 0.731858 3.028250 1.420340 13 6 0 1.242264 1.772806 1.439196 14 1 0 1.298936 3.887954 1.028866 15 1 0 2.285025 1.458120 1.550606 16 1 0 0.847666 1.112511 2.259763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367106 0.000000 3 H 1.108481 2.188716 0.000000 4 H 1.106860 2.128051 1.714165 0.000000 5 H 2.122957 1.110186 3.011480 2.407663 0.000000 6 H 2.193856 1.099346 2.623530 3.067168 1.716384 7 C 2.726297 3.174266 3.606890 2.564910 3.420603 8 C 2.197545 3.048647 2.747130 2.304762 3.679676 9 H 3.577266 4.117640 4.393848 3.118900 4.194405 10 H 2.929786 3.993738 3.139924 2.906889 4.669965 11 H 2.335700 2.937790 2.755114 2.898132 3.790498 12 C 2.985975 2.772569 4.044517 3.073243 2.785437 13 C 2.843842 2.184444 3.824007 3.376337 2.441669 14 H 3.941972 3.623482 5.027812 3.852487 3.342362 15 H 3.820025 2.952700 4.732894 4.434361 3.131182 16 H 2.690930 2.312171 3.448720 3.456789 3.001706 6 7 8 9 10 6 H 0.000000 7 C 4.210102 0.000000 8 C 3.964634 1.365873 0.000000 9 H 5.191966 1.101531 2.147305 0.000000 10 H 4.851323 2.209298 1.097701 2.602151 0.000000 11 H 3.626137 2.139546 1.113456 3.087416 1.711845 12 C 3.694679 1.417620 2.431758 2.161436 3.457311 13 C 2.804017 2.422324 2.850311 3.391776 3.921196 14 H 4.508524 2.138995 3.386519 2.406122 4.328664 15 H 3.256291 3.400266 3.833959 4.305517 4.861826 16 H 2.780236 2.614869 2.501250 3.690419 3.451178 11 12 13 14 15 11 H 0.000000 12 C 2.719518 0.000000 13 C 2.615243 1.355364 0.000000 14 H 3.778346 1.101780 2.155327 0.000000 15 H 3.423969 2.212377 1.094893 2.673702 0.000000 16 H 1.858341 2.094779 1.124735 3.069501 1.639620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274150 -0.954943 -0.198134 2 6 0 1.689644 0.347329 -0.177437 3 1 0 1.893279 -1.807865 0.145281 4 1 0 0.852328 -1.356160 -1.139533 5 1 0 1.669225 0.908680 -1.135029 6 1 0 2.622571 0.708756 0.278171 7 6 0 -1.390946 -0.399587 -0.344894 8 6 0 -0.786594 -1.304981 0.480110 9 1 0 -2.197457 -0.713057 -1.026545 10 1 0 -1.148603 -2.307567 0.742249 11 1 0 -0.376254 -0.956127 1.454639 12 6 0 -1.006822 0.964863 -0.364140 13 6 0 -0.072417 1.454400 0.486890 14 1 0 -1.595603 1.616575 -1.029368 15 1 0 -0.051190 2.421811 0.999194 16 1 0 0.089615 0.842469 1.416575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4394621 3.6197418 2.3680474 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2930332159 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.177780205022 A.U. after 14 cycles Convg = 0.2212D-08 -V/T = 1.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033100649 -0.002499954 -0.034080629 2 6 -0.009081763 0.000624816 -0.033595720 3 1 0.015868320 -0.006808248 0.023131685 4 1 0.007242170 0.009643396 0.001297518 5 1 0.007062992 0.012995654 0.009185853 6 1 0.005727890 -0.005756749 0.025394431 7 6 -0.003778827 0.001897748 -0.003972757 8 6 0.022702948 -0.012578851 0.035513312 9 1 -0.002803551 -0.000651966 -0.004501425 10 1 -0.014509679 0.010566376 -0.017826877 11 1 0.000918729 -0.005232972 -0.010045830 12 6 0.002671820 0.022507689 0.005306296 13 6 0.000994156 -0.024486880 0.055952538 14 1 -0.000106339 -0.002286273 -0.007498571 15 1 0.010425266 0.006709407 -0.036555983 16 1 -0.010233485 -0.004643194 -0.007703842 ------------------------------------------------------------------- Cartesian Forces: Max 0.055952538 RMS 0.017227502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013439861 RMS 0.003423007 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05038 -0.00640 -0.00304 -0.00058 0.00028 Eigenvalues --- 0.00148 0.00252 0.00327 0.00704 0.00891 Eigenvalues --- 0.00914 0.01079 0.01233 0.01408 0.01507 Eigenvalues --- 0.01639 0.01670 0.01747 0.02071 0.02103 Eigenvalues --- 0.02332 0.03316 0.03579 0.03660 0.05348 Eigenvalues --- 0.05629 0.06886 0.07897 0.13130 0.22834 Eigenvalues --- 0.24916 0.26885 0.29212 0.31659 0.35133 Eigenvalues --- 0.35473 0.35981 0.37266 0.51665 0.53723 Eigenvalues --- 0.59593 0.61320 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R11 R8 1 0.35104 0.32862 0.26622 0.18183 0.17456 D67 A40 D55 A42 A25 1 0.17265 -0.16532 -0.16312 -0.15455 -0.15130 RFO step: Lambda0=7.082479242D-04 Lambda=-3.37001994D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.02822540 RMS(Int)= 0.00314233 Iteration 2 RMS(Cart)= 0.00157388 RMS(Int)= 0.00229363 Iteration 3 RMS(Cart)= 0.00000942 RMS(Int)= 0.00229359 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00229359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58346 0.00228 0.00000 0.00657 0.00596 2.58942 R2 2.09473 -0.00305 0.00000 -0.00571 -0.00495 2.08978 R3 2.09166 0.00169 0.00000 -0.00255 -0.00306 2.08861 R4 5.15196 0.00220 0.00000 0.00160 0.00169 5.15364 R5 4.15276 0.00196 0.00000 0.00016 -0.00017 4.15259 R6 4.41383 -0.00144 0.00000 -0.02844 -0.02791 4.38592 R7 5.64268 0.00508 0.00000 0.01549 0.01591 5.65859 R8 5.37408 0.00417 0.00000 -0.01729 -0.01796 5.35612 R9 2.09795 0.00089 0.00000 -0.00376 -0.00360 2.09435 R10 2.07746 0.00104 0.00000 -0.00279 -0.00279 2.07467 R11 5.23940 0.00337 0.00000 -0.05604 -0.05787 5.18152 R12 4.12800 -0.00095 0.00000 -0.06671 -0.06584 4.06216 R13 4.36937 -0.00510 0.00000 -0.04174 -0.04076 4.32861 R14 5.19132 -0.00258 0.00000 -0.06835 -0.06882 5.12250 R15 4.84698 -0.00384 0.00000 0.03950 0.04068 4.88765 R16 4.35537 0.00071 0.00000 0.01389 0.01440 4.36977 R17 4.61409 -0.00387 0.00000 0.00498 0.00669 4.62078 R18 2.58113 0.00318 0.00000 0.00122 0.00096 2.58209 R19 2.08159 0.00023 0.00000 -0.00016 -0.00016 2.08143 R20 2.67891 0.00200 0.00000 -0.00555 -0.00467 2.67424 R21 2.07435 0.00126 0.00000 0.00007 0.00007 2.07442 R22 2.10413 0.00105 0.00000 -0.00423 -0.00484 2.09929 R23 2.56127 0.01344 0.00000 0.01091 0.00726 2.56852 R24 2.08206 0.00083 0.00000 -0.00110 -0.00110 2.08096 R25 2.06905 0.00428 0.00000 0.00052 0.00052 2.06957 R26 2.12544 -0.00011 0.00000 0.01544 0.01438 2.13983 A1 2.16339 -0.00089 0.00000 0.01142 0.00657 2.16997 A2 2.06461 -0.00016 0.00000 -0.00528 -0.00551 2.05910 A3 1.67486 -0.00058 0.00000 -0.02931 -0.03011 1.64474 A4 2.01757 -0.00164 0.00000 -0.02055 -0.02143 1.99614 A5 1.77677 -0.00244 0.00000 -0.00368 -0.00391 1.77286 A6 1.76954 0.00570 0.00000 0.05092 0.05437 1.82391 A7 2.37376 -0.00068 0.00000 -0.02337 -0.02574 2.34802 A8 1.74675 -0.00291 0.00000 -0.07902 -0.08004 1.66671 A9 2.78935 -0.00239 0.00000 -0.07067 -0.07651 2.71283 A10 2.57128 -0.00562 0.00000 -0.09416 -0.09792 2.47337 A11 1.90961 -0.00042 0.00000 0.00797 0.00794 1.91755 A12 1.46525 -0.00297 0.00000 0.02753 0.02824 1.49349 A13 1.90871 -0.00060 0.00000 0.02986 0.02995 1.93867 A14 0.85986 0.00112 0.00000 0.00403 0.00380 0.86366 A15 0.89888 0.00158 0.00000 0.00093 0.00032 0.89920 A16 0.93132 -0.00008 0.00000 -0.00435 -0.00446 0.92687 A17 1.17730 -0.00003 0.00000 -0.00198 -0.00272 1.17457 A18 1.04708 0.00025 0.00000 -0.00065 -0.00096 1.04612 A19 1.04188 -0.00119 0.00000 0.00009 -0.00044 1.04144 A20 2.05218 -0.00075 0.00000 -0.00807 -0.00736 2.04482 A21 2.18629 -0.00012 0.00000 -0.00827 -0.01433 2.17197 A22 1.57491 0.00064 0.00000 -0.00517 -0.00564 1.56927 A23 1.77915 0.00475 0.00000 0.05625 0.05996 1.83911 A24 1.38107 -0.00381 0.00000 0.01293 0.01366 1.39473 A25 2.06421 -0.00132 0.00000 0.04559 0.04576 2.10997 A26 2.46548 -0.00226 0.00000 -0.07844 -0.08003 2.38545 A27 1.97347 -0.00510 0.00000 -0.09125 -0.09176 1.88171 A28 1.80404 -0.00511 0.00000 -0.09715 -0.09845 1.70559 A29 0.83080 0.00253 0.00000 0.01332 0.01324 0.84405 A30 2.33378 -0.00256 0.00000 -0.01540 -0.01609 2.31768 A31 1.92038 -0.00273 0.00000 -0.01505 -0.01550 1.90488 A32 1.68884 0.00067 0.00000 0.01687 0.01685 1.70569 A33 2.10494 0.00017 0.00000 -0.00699 -0.00728 2.09765 A34 2.12506 -0.00080 0.00000 -0.00257 -0.00316 2.12190 A35 2.05318 0.00063 0.00000 0.00955 0.01044 2.06362 A36 2.12757 -0.00409 0.00000 -0.01431 -0.01579 2.11177 A37 0.67066 0.00181 0.00000 0.02246 0.02312 0.69378 A38 2.07072 -0.00065 0.00000 0.02003 0.01928 2.09000 A39 1.75547 -0.00255 0.00000 -0.00815 -0.00608 1.74939 A40 1.37405 -0.00289 0.00000 -0.05044 -0.05167 1.32238 A41 1.96281 -0.00579 0.00000 -0.04054 -0.04145 1.92136 A42 1.93901 -0.00146 0.00000 -0.01642 -0.01636 1.92265 A43 2.21900 -0.00274 0.00000 -0.01843 -0.01860 2.20039 A44 2.07605 0.00163 0.00000 0.01113 0.01118 2.08723 A45 1.77081 0.00733 0.00000 0.03443 0.03400 1.80481 A46 2.53587 -0.00109 0.00000 -0.00484 -0.00565 2.53022 A47 1.61905 -0.00090 0.00000 -0.00298 -0.00360 1.61545 A48 2.33523 -0.00034 0.00000 -0.01372 -0.01574 2.31949 A49 2.12459 -0.00243 0.00000 -0.00607 -0.00662 2.11797 A50 2.01830 0.00046 0.00000 0.00146 0.00328 2.02159 A51 2.13398 0.00207 0.00000 0.00742 0.00593 2.13991 A52 0.81329 0.00010 0.00000 0.00032 0.00039 0.81368 A53 2.59078 0.00027 0.00000 -0.03991 -0.04043 2.55034 A54 1.23444 -0.00265 0.00000 -0.01379 -0.01361 1.22083 A55 2.18273 -0.00064 0.00000 -0.04097 -0.04128 2.14145 A56 1.56474 -0.00339 0.00000 -0.01579 -0.01568 1.54905 A57 2.08801 -0.00165 0.00000 -0.03278 -0.03393 2.05409 A58 1.90150 -0.00144 0.00000 0.00497 0.00431 1.90582 A59 2.24758 0.00037 0.00000 0.02360 0.02161 2.26920 A60 2.00625 0.00004 0.00000 -0.00517 -0.00334 2.00291 A61 1.66209 0.00520 0.00000 0.02070 0.02172 1.68381 D1 2.15901 0.00836 0.00000 0.08340 0.08685 2.24587 D2 -0.12623 0.00104 0.00000 0.00473 0.00729 -0.11895 D3 -1.98707 0.00695 0.00000 0.13115 0.13471 -1.85236 D4 -0.09691 -0.00021 0.00000 -0.01217 -0.01207 -0.10898 D5 -2.38216 -0.00753 0.00000 -0.09084 -0.09164 -2.47380 D6 2.04019 -0.00162 0.00000 0.03557 0.03579 2.07597 D7 -1.32383 0.00334 0.00000 -0.01778 -0.01795 -1.34178 D8 2.67410 -0.00398 0.00000 -0.09644 -0.09752 2.57658 D9 0.81327 0.00193 0.00000 0.02997 0.02991 0.84317 D10 -1.73347 0.00181 0.00000 -0.00695 -0.00701 -1.74048 D11 2.26447 -0.00551 0.00000 -0.08562 -0.08658 2.17789 D12 0.40363 0.00040 0.00000 0.04080 0.04085 0.44448 D13 -2.18910 0.00221 0.00000 -0.01661 -0.01617 -2.20527 D14 1.80884 -0.00511 0.00000 -0.09527 -0.09574 1.71310 D15 -0.05200 0.00080 0.00000 0.03114 0.03168 -0.02032 D16 2.21407 0.00164 0.00000 -0.01426 -0.01433 2.19974 D17 -1.33869 -0.00447 0.00000 -0.12458 -0.12649 -1.46518 D18 -2.31587 -0.00114 0.00000 0.00577 0.00602 -2.30986 D19 2.56321 0.00253 0.00000 0.00899 0.00941 2.57262 D20 -2.87372 -0.00566 0.00000 -0.07178 -0.07196 -2.94568 D21 2.91591 -0.00811 0.00000 -0.03816 -0.03766 2.87825 D22 -2.90775 -0.00525 0.00000 -0.03689 -0.03684 -2.94459 D23 -2.60729 -0.00724 0.00000 -0.19490 -0.17745 -2.78474 D24 -0.74511 -0.00024 0.00000 -0.01551 -0.01913 -0.76424 D25 -2.20320 -0.00143 0.00000 -0.00456 -0.00809 -2.21130 D26 -2.77947 -0.00170 0.00000 -0.00631 -0.00970 -2.78917 D27 2.14718 0.00184 0.00000 0.07440 0.06687 2.21405 D28 0.81810 0.00590 0.00000 0.09606 0.08870 0.90680 D29 -0.35780 -0.00010 0.00000 0.03499 0.02827 -0.32953 D30 -1.35563 0.00091 0.00000 0.02904 0.02896 -1.32667 D31 -2.68470 0.00496 0.00000 0.05069 0.05079 -2.63392 D32 2.42258 -0.00104 0.00000 -0.01037 -0.00964 2.41294 D33 -2.08433 0.00317 0.00000 0.04020 0.04039 -2.04394 D34 2.86978 0.00722 0.00000 0.06186 0.06222 2.93200 D35 1.69388 0.00122 0.00000 0.00079 0.00179 1.69567 D36 -2.59961 0.00155 0.00000 0.03783 0.03785 -2.56176 D37 2.35450 0.00560 0.00000 0.05949 0.05967 2.41417 D38 1.17860 -0.00040 0.00000 -0.00158 -0.00075 1.17784 D39 -3.13051 0.00137 0.00000 0.03524 0.03528 -3.09523 D40 1.82360 0.00542 0.00000 0.05689 0.05710 1.88070 D41 0.64770 -0.00058 0.00000 -0.00417 -0.00332 0.64437 D42 2.10863 0.00099 0.00000 -0.04426 -0.04423 2.06439 D43 -0.16519 0.00170 0.00000 -0.03076 -0.03159 -0.19678 D44 -2.50640 0.00405 0.00000 0.06725 0.06365 -2.44275 D45 1.50297 0.00477 0.00000 0.08075 0.07629 1.57926 D46 -1.62746 0.00112 0.00000 0.00729 0.00690 -1.62056 D47 2.38191 0.00184 0.00000 0.02079 0.01954 2.40145 D48 0.26911 0.00602 0.00000 0.06466 0.06656 0.33567 D49 -1.01454 0.00270 0.00000 -0.01596 -0.01580 -1.03034 D50 2.04167 -0.00246 0.00000 0.01574 0.01794 2.05961 D51 -0.27164 0.00734 0.00000 0.02712 0.02693 -0.24471 D52 -2.62311 -0.00559 0.00000 -0.03075 -0.03081 -2.65392 D53 -1.09458 -0.00213 0.00000 0.01699 0.01943 -1.07516 D54 2.87529 0.00766 0.00000 0.02837 0.02842 2.90371 D55 0.52382 -0.00527 0.00000 -0.02950 -0.02932 0.49450 D56 -0.38714 -0.00098 0.00000 0.01928 0.02026 -0.36687 D57 -1.16209 -0.00085 0.00000 0.02642 0.02669 -1.13540 D58 2.09741 -0.00187 0.00000 -0.00024 -0.00104 2.09637 D59 0.71010 0.00128 0.00000 0.02132 0.02205 0.73215 D60 -0.06486 0.00142 0.00000 0.02846 0.02848 -0.03638 D61 -3.08854 0.00039 0.00000 0.00180 0.00075 -3.08779 D62 -2.42631 0.00160 0.00000 0.02259 0.02356 -2.40275 D63 3.08192 0.00174 0.00000 0.02973 0.02999 3.11191 D64 0.05824 0.00071 0.00000 0.00307 0.00226 0.06049 D65 1.55947 0.00084 0.00000 -0.01205 -0.01229 1.54718 D66 -2.47214 -0.00477 0.00000 -0.06015 -0.06370 -2.53583 D67 -0.37459 0.00412 0.00000 -0.00889 -0.00887 -0.38346 D68 -1.70788 0.00180 0.00000 0.01590 0.01709 -1.69079 D69 0.54370 -0.00381 0.00000 -0.03221 -0.03432 0.50938 D70 2.64125 0.00508 0.00000 0.01905 0.02051 2.66176 Item Value Threshold Converged? Maximum Force 0.013440 0.000450 NO RMS Force 0.003423 0.000300 NO Maximum Displacement 0.135058 0.001800 NO RMS Displacement 0.028631 0.001200 NO Predicted change in Energy=-1.516036D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457430 1.072840 0.857768 2 6 0 -0.264061 0.754362 0.264425 3 1 0 -2.241652 0.337044 1.115711 4 1 0 -2.013540 1.945079 0.468536 5 1 0 0.020105 1.328003 -0.640273 6 1 0 0.083966 -0.270503 0.080451 7 6 0 -0.498818 3.338363 2.035069 8 6 0 -1.275825 2.376869 2.617125 9 1 0 -0.833409 4.387673 2.021645 10 1 0 -2.131875 2.552313 3.281525 11 1 0 -0.797521 1.471034 3.046986 12 6 0 0.741269 3.023260 1.430475 13 6 0 1.231040 1.755406 1.440597 14 1 0 1.314000 3.877542 1.037007 15 1 0 2.264727 1.400349 1.510011 16 1 0 0.813034 1.092071 2.257584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370261 0.000000 3 H 1.105864 2.193105 0.000000 4 H 1.105243 2.126064 1.748327 0.000000 5 H 2.119515 1.108283 3.030020 2.397071 0.000000 6 H 2.187394 1.097869 2.617131 3.075540 1.754634 7 C 2.727191 3.141234 3.590349 2.586435 3.386485 8 C 2.197456 3.031731 2.710711 2.312380 3.659262 9 H 3.568212 4.075896 4.383089 3.125880 4.144379 10 H 2.918616 3.977971 3.100036 2.880216 4.637936 11 H 2.320930 2.922472 2.664821 2.889953 3.779530 12 C 2.994397 2.741944 4.026494 3.110752 2.771637 13 C 2.834335 2.149603 3.765221 3.392371 2.445210 14 H 3.947063 3.583492 5.018365 3.889743 3.314753 15 H 3.793038 2.891980 4.646885 4.436775 3.109226 16 H 2.667371 2.290603 3.347395 3.452223 3.013631 6 7 8 9 10 6 H 0.000000 7 C 4.145368 0.000000 8 C 3.910540 1.366382 0.000000 9 H 5.129173 1.101446 2.143283 0.000000 10 H 4.808858 2.199637 1.097738 2.577181 0.000000 11 H 3.551098 2.144788 1.110897 3.091827 1.733400 12 C 3.619874 1.415147 2.427886 2.165806 3.450092 13 C 2.696308 2.418999 2.838099 3.395350 3.915773 14 H 4.431056 2.138493 3.384669 2.416839 4.320665 15 H 3.096951 3.415958 3.835988 4.334089 4.878052 16 H 2.669842 2.610804 2.478570 3.691536 3.442856 11 12 13 14 15 11 H 0.000000 12 C 2.718527 0.000000 13 C 2.603154 1.359203 0.000000 14 H 3.780187 1.101197 2.161766 0.000000 15 H 3.427047 2.227351 1.095168 2.695200 0.000000 16 H 1.833210 2.102082 1.132347 3.082146 1.661719 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263612 -0.977613 -0.201752 2 6 0 1.665233 0.332456 -0.207731 3 1 0 1.848129 -1.807116 0.237791 4 1 0 0.847796 -1.396730 -1.136096 5 1 0 1.646903 0.862781 -1.180722 6 1 0 2.553571 0.711997 0.313921 7 6 0 -1.392307 -0.374790 -0.344121 8 6 0 -0.801617 -1.289781 0.481032 9 1 0 -2.194391 -0.685832 -1.031942 10 1 0 -1.177330 -2.296943 0.703503 11 1 0 -0.368422 -0.956951 1.448326 12 6 0 -0.994549 0.983295 -0.349951 13 6 0 -0.035370 1.442880 0.496328 14 1 0 -1.568997 1.648615 -1.013272 15 1 0 0.057132 2.413284 0.995480 16 1 0 0.125608 0.808212 1.420174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4443185 3.6651644 2.3934624 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5475768730 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.163547811021 A.U. after 13 cycles Convg = 0.9041D-08 -V/T = 1.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029097370 -0.001416436 -0.027421608 2 6 -0.007270916 -0.000847630 -0.026904864 3 1 0.014929948 -0.003531796 0.018731468 4 1 0.004191031 0.007071693 0.000355807 5 1 0.006441330 0.009677030 0.007280613 6 1 0.005101409 -0.003204472 0.019964919 7 6 -0.001702504 0.002410375 -0.002825785 8 6 0.017760091 -0.012549387 0.031012477 9 1 -0.001769686 -0.000445453 -0.004439127 10 1 -0.012503765 0.008395573 -0.016723249 11 1 0.000513109 -0.004066785 -0.007093020 12 6 0.003372417 0.020627840 0.004562411 13 6 -0.002988733 -0.027293517 0.053646340 14 1 0.000429593 -0.002447885 -0.007013860 15 1 0.007909511 0.008308700 -0.033941589 16 1 -0.005315466 -0.000687850 -0.009190933 ------------------------------------------------------------------- Cartesian Forces: Max 0.053646340 RMS 0.015305743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010959375 RMS 0.002988850 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05007 -0.00435 -0.00147 -0.00070 0.00039 Eigenvalues --- 0.00186 0.00285 0.00389 0.00689 0.00887 Eigenvalues --- 0.00905 0.01074 0.01231 0.01412 0.01478 Eigenvalues --- 0.01633 0.01720 0.01765 0.02058 0.02185 Eigenvalues --- 0.02313 0.03268 0.03426 0.03643 0.05256 Eigenvalues --- 0.05594 0.06865 0.07859 0.13338 0.22815 Eigenvalues --- 0.24872 0.26852 0.29212 0.31596 0.35132 Eigenvalues --- 0.35468 0.35976 0.37235 0.51768 0.53724 Eigenvalues --- 0.59342 0.61207 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R11 R8 1 0.35241 0.32919 0.26256 0.18265 0.17650 D67 A40 D55 A42 A25 1 0.17222 -0.16691 -0.16577 -0.15672 -0.15022 RFO step: Lambda0=4.172148204D-04 Lambda=-2.96242302D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.02834288 RMS(Int)= 0.00270119 Iteration 2 RMS(Cart)= 0.00138037 RMS(Int)= 0.00145667 Iteration 3 RMS(Cart)= 0.00001207 RMS(Int)= 0.00145661 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00145661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58942 0.00304 0.00000 0.00911 0.00867 2.59809 R2 2.08978 -0.00251 0.00000 -0.00909 -0.00889 2.08089 R3 2.08861 0.00131 0.00000 -0.00059 -0.00097 2.08764 R4 5.15364 0.00190 0.00000 0.02284 0.02318 5.17682 R5 4.15259 0.00133 0.00000 0.02621 0.02645 4.17904 R6 4.38592 -0.00055 0.00000 -0.03149 -0.03129 4.35464 R7 5.65859 0.00485 0.00000 -0.00379 -0.00488 5.65371 R8 5.35612 0.00322 0.00000 -0.06932 -0.06955 5.28657 R9 2.09435 0.00022 0.00000 0.00043 -0.00020 2.09416 R10 2.07467 0.00126 0.00000 0.00004 0.00004 2.07471 R11 5.18152 0.00264 0.00000 -0.06452 -0.06568 5.11584 R12 4.06216 -0.00114 0.00000 -0.11405 -0.11379 3.94837 R13 4.32861 -0.00417 0.00000 -0.01715 -0.01602 4.31259 R14 5.12250 -0.00315 0.00000 -0.01666 -0.01662 5.10589 R15 4.88765 -0.00221 0.00000 0.02320 0.02384 4.91150 R16 4.36977 0.00066 0.00000 0.01132 0.01186 4.38162 R17 4.62078 -0.00272 0.00000 -0.04933 -0.04868 4.57209 R18 2.58209 0.00426 0.00000 0.00864 0.00811 2.59019 R19 2.08143 0.00017 0.00000 0.00003 0.00003 2.08146 R20 2.67424 0.00185 0.00000 -0.00109 -0.00179 2.67245 R21 2.07442 0.00097 0.00000 0.00073 0.00073 2.07516 R22 2.09929 0.00080 0.00000 -0.00144 -0.00158 2.09771 R23 2.56852 0.01096 0.00000 0.02183 0.02223 2.59075 R24 2.08096 0.00083 0.00000 -0.00334 -0.00334 2.07762 R25 2.06957 0.00262 0.00000 0.00180 0.00180 2.07137 R26 2.13983 -0.00416 0.00000 -0.02541 -0.02521 2.11462 A1 2.16997 -0.00119 0.00000 0.00125 -0.00089 2.16908 A2 2.05910 -0.00002 0.00000 0.00053 0.00025 2.05936 A3 1.64474 -0.00077 0.00000 -0.02403 -0.02409 1.62065 A4 1.99614 -0.00115 0.00000 -0.02016 -0.02045 1.97569 A5 1.77286 -0.00160 0.00000 -0.00463 -0.00455 1.76831 A6 1.82391 0.00474 0.00000 0.04134 0.04206 1.86597 A7 2.34802 -0.00064 0.00000 -0.01429 -0.01564 2.33237 A8 1.66671 -0.00314 0.00000 -0.05236 -0.05245 1.61427 A9 2.71283 -0.00255 0.00000 -0.03945 -0.04111 2.67172 A10 2.47337 -0.00537 0.00000 -0.06111 -0.06195 2.41141 A11 1.91755 -0.00023 0.00000 -0.00579 -0.00605 1.91150 A12 1.49349 -0.00187 0.00000 0.00216 0.00215 1.49564 A13 1.93867 0.00010 0.00000 0.01118 0.01107 1.94973 A14 0.86366 0.00116 0.00000 0.00575 0.00544 0.86910 A15 0.89920 0.00118 0.00000 0.00158 0.00151 0.90072 A16 0.92687 0.00030 0.00000 0.00187 0.00162 0.92848 A17 1.17457 0.00013 0.00000 0.00001 -0.00018 1.17440 A18 1.04612 0.00057 0.00000 0.01277 0.01254 1.05866 A19 1.04144 -0.00076 0.00000 0.00695 0.00692 1.04836 A20 2.04482 0.00006 0.00000 -0.01037 -0.01075 2.03407 A21 2.17197 -0.00020 0.00000 -0.00607 -0.00698 2.16498 A22 1.56927 0.00067 0.00000 -0.00353 -0.00259 1.56668 A23 1.83911 0.00332 0.00000 0.03618 0.03700 1.87610 A24 1.39473 -0.00288 0.00000 0.00286 0.00316 1.39788 A25 2.10997 -0.00160 0.00000 0.02732 0.02686 2.13684 A26 2.38545 -0.00224 0.00000 -0.05095 -0.05117 2.33428 A27 1.88171 -0.00450 0.00000 -0.06161 -0.06224 1.81947 A28 1.70559 -0.00414 0.00000 -0.05481 -0.05550 1.65008 A29 0.84405 0.00157 0.00000 0.00847 0.00867 0.85271 A30 2.31768 -0.00232 0.00000 -0.00239 -0.00252 2.31516 A31 1.90488 -0.00248 0.00000 -0.00095 -0.00094 1.90394 A32 1.70569 0.00094 0.00000 -0.00883 -0.00942 1.69628 A33 2.09765 0.00007 0.00000 -0.00313 -0.00305 2.09460 A34 2.12190 -0.00041 0.00000 0.00219 0.00177 2.12366 A35 2.06362 0.00034 0.00000 0.00085 0.00105 2.06467 A36 2.11177 -0.00426 0.00000 0.00238 0.00176 2.11353 A37 0.69378 0.00155 0.00000 0.01215 0.01207 0.70585 A38 2.09000 -0.00072 0.00000 0.00453 0.00406 2.09406 A39 1.74939 -0.00252 0.00000 0.01502 0.01583 1.76523 A40 1.32238 -0.00226 0.00000 -0.05439 -0.05449 1.26789 A41 1.92136 -0.00589 0.00000 -0.01580 -0.01597 1.90540 A42 1.92265 -0.00074 0.00000 -0.03077 -0.03100 1.89165 A43 2.20039 -0.00189 0.00000 -0.02152 -0.02160 2.17879 A44 2.08723 0.00121 0.00000 0.01959 0.01949 2.10672 A45 1.80481 0.00591 0.00000 0.02591 0.02566 1.83047 A46 2.53022 -0.00120 0.00000 -0.03055 -0.03192 2.49830 A47 1.61545 -0.00076 0.00000 0.01261 0.01302 1.62847 A48 2.31949 -0.00081 0.00000 -0.03838 -0.03978 2.27970 A49 2.11797 -0.00253 0.00000 -0.02648 -0.02555 2.09243 A50 2.02159 0.00058 0.00000 0.01261 0.01339 2.03497 A51 2.13991 0.00205 0.00000 0.01652 0.01442 2.15434 A52 0.81368 0.00041 0.00000 0.01009 0.00988 0.82356 A53 2.55034 0.00052 0.00000 -0.06143 -0.06311 2.48724 A54 1.22083 -0.00151 0.00000 0.02210 0.02383 1.24466 A55 2.14145 -0.00060 0.00000 -0.08691 -0.08756 2.05389 A56 1.54905 -0.00273 0.00000 -0.00912 -0.00972 1.53934 A57 2.05409 -0.00195 0.00000 -0.09633 -0.09840 1.95568 A58 1.90582 -0.00046 0.00000 0.05112 0.05183 1.95764 A59 2.26920 -0.00076 0.00000 0.01949 0.01137 2.28057 A60 2.00291 0.00083 0.00000 -0.00316 -0.00339 1.99952 A61 1.68381 0.00438 0.00000 0.03886 0.04587 1.72968 D1 2.24587 0.00720 0.00000 0.04895 0.04959 2.29546 D2 -0.11895 0.00116 0.00000 0.00536 0.00605 -0.11289 D3 -1.85236 0.00575 0.00000 0.07524 0.07573 -1.77663 D4 -0.10898 0.00005 0.00000 -0.03115 -0.03122 -0.14020 D5 -2.47380 -0.00599 0.00000 -0.07473 -0.07476 -2.54855 D6 2.07597 -0.00140 0.00000 -0.00486 -0.00508 2.07089 D7 -1.34178 0.00268 0.00000 -0.01948 -0.01960 -1.36139 D8 2.57658 -0.00336 0.00000 -0.06306 -0.06314 2.51344 D9 0.84317 0.00123 0.00000 0.00682 0.00653 0.84971 D10 -1.74048 0.00130 0.00000 -0.01286 -0.01304 -1.75352 D11 2.17789 -0.00474 0.00000 -0.05645 -0.05658 2.12131 D12 0.44448 -0.00015 0.00000 0.01343 0.01309 0.45757 D13 -2.20527 0.00152 0.00000 -0.02077 -0.02045 -2.22572 D14 1.71310 -0.00452 0.00000 -0.06435 -0.06399 1.64911 D15 -0.02032 0.00007 0.00000 0.00552 0.00568 -0.01463 D16 2.19974 0.00083 0.00000 -0.00501 -0.00497 2.19477 D17 -1.46518 -0.00474 0.00000 -0.07896 -0.07915 -1.54432 D18 -2.30986 -0.00074 0.00000 0.00891 0.00901 -2.30085 D19 2.57262 0.00201 0.00000 0.00363 0.00355 2.57617 D20 -2.94568 -0.00525 0.00000 -0.04868 -0.04851 -2.99419 D21 2.87825 -0.00698 0.00000 -0.03849 -0.03855 2.83969 D22 -2.94459 -0.00461 0.00000 -0.02933 -0.02934 -2.97393 D23 -2.78474 -0.00598 0.00000 -0.11812 -0.11339 -2.89813 D24 -0.76424 -0.00064 0.00000 -0.04399 -0.04407 -0.80831 D25 -2.21130 -0.00143 0.00000 -0.03503 -0.03542 -2.24671 D26 -2.78917 -0.00142 0.00000 -0.03078 -0.03084 -2.82001 D27 2.21405 0.00109 0.00000 0.03002 0.02883 2.24288 D28 0.90680 0.00548 0.00000 0.14515 0.14086 1.04766 D29 -0.32953 -0.00029 0.00000 -0.02611 -0.02635 -0.35588 D30 -1.32667 0.00046 0.00000 0.01064 0.01072 -1.31595 D31 -2.63392 0.00485 0.00000 0.12577 0.12276 -2.51116 D32 2.41294 -0.00092 0.00000 -0.04549 -0.04446 2.36848 D33 -2.04394 0.00268 0.00000 0.02450 0.02433 -2.01961 D34 2.93200 0.00707 0.00000 0.13963 0.13637 3.06837 D35 1.69567 0.00130 0.00000 -0.03163 -0.03084 1.66483 D36 -2.56176 0.00104 0.00000 0.02426 0.02421 -2.53756 D37 2.41417 0.00543 0.00000 0.13940 0.13624 2.55042 D38 1.17784 -0.00034 0.00000 -0.03187 -0.03097 1.14688 D39 -3.09523 0.00099 0.00000 0.02143 0.02165 -3.07359 D40 1.88070 0.00538 0.00000 0.13656 0.13368 2.01439 D41 0.64437 -0.00038 0.00000 -0.03470 -0.03353 0.61085 D42 2.06439 0.00102 0.00000 -0.01031 -0.01024 2.05415 D43 -0.19678 0.00171 0.00000 -0.01441 -0.01472 -0.21150 D44 -2.44275 0.00276 0.00000 0.04345 0.04258 -2.40017 D45 1.57926 0.00345 0.00000 0.03935 0.03810 1.61736 D46 -1.62056 0.00036 0.00000 0.03015 0.02883 -1.59172 D47 2.40145 0.00104 0.00000 0.02605 0.02435 2.42581 D48 0.33567 0.00568 0.00000 0.08686 0.08834 0.42401 D49 -1.03034 0.00163 0.00000 -0.01426 -0.01402 -1.04437 D50 2.05961 -0.00191 0.00000 0.02368 0.02404 2.08365 D51 -0.24471 0.00662 0.00000 0.01924 0.01897 -0.22574 D52 -2.65392 -0.00454 0.00000 -0.03240 -0.03276 -2.68668 D53 -1.07516 -0.00133 0.00000 0.04072 0.04165 -1.03350 D54 2.90371 0.00721 0.00000 0.03627 0.03659 2.94029 D55 0.49450 -0.00395 0.00000 -0.01536 -0.01515 0.47936 D56 -0.36687 -0.00055 0.00000 0.00001 -0.00009 -0.36696 D57 -1.13540 -0.00060 0.00000 0.00225 0.00226 -1.13314 D58 2.09637 -0.00184 0.00000 -0.03092 -0.03205 2.06432 D59 0.73215 0.00110 0.00000 -0.01002 -0.01046 0.72169 D60 -0.03638 0.00105 0.00000 -0.00778 -0.00811 -0.04449 D61 -3.08779 -0.00019 0.00000 -0.04095 -0.04242 -3.13022 D62 -2.40275 0.00168 0.00000 0.00671 0.00688 -2.39587 D63 3.11191 0.00163 0.00000 0.00895 0.00923 3.12114 D64 0.06049 0.00039 0.00000 -0.02422 -0.02509 0.03541 D65 1.54718 0.00101 0.00000 0.02682 0.02664 1.57382 D66 -2.53583 -0.00502 0.00000 -0.10893 -0.11549 -2.65132 D67 -0.38346 0.00272 0.00000 -0.02511 -0.02573 -0.40918 D68 -1.69079 0.00223 0.00000 0.06185 0.06316 -1.62763 D69 0.50938 -0.00379 0.00000 -0.07389 -0.07897 0.43041 D70 2.66176 0.00395 0.00000 0.00993 0.01079 2.67255 Item Value Threshold Converged? Maximum Force 0.010959 0.000450 NO RMS Force 0.002989 0.000300 NO Maximum Displacement 0.165674 0.001800 NO RMS Displacement 0.028498 0.001200 NO Predicted change in Energy=-1.270319D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452740 1.072740 0.848544 2 6 0 -0.240402 0.783974 0.267977 3 1 0 -2.196536 0.315192 1.140848 4 1 0 -2.014503 1.945164 0.469432 5 1 0 0.027459 1.367132 -0.635483 6 1 0 0.148913 -0.233454 0.131472 7 6 0 -0.492929 3.340980 2.047905 8 6 0 -1.278921 2.377884 2.625316 9 1 0 -0.827289 4.390390 2.035327 10 1 0 -2.145921 2.578455 3.268717 11 1 0 -0.828932 1.449352 3.034675 12 6 0 0.739874 3.022753 1.432363 13 6 0 1.198888 1.731031 1.449957 14 1 0 1.307809 3.861680 1.005287 15 1 0 2.220860 1.335690 1.422340 16 1 0 0.788376 1.102742 2.279965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374847 0.000000 3 H 1.101160 2.192743 0.000000 4 H 1.104729 2.129877 1.772214 0.000000 5 H 2.116599 1.108180 3.034483 2.392607 0.000000 6 H 2.187608 1.097889 2.611702 3.088845 1.779002 7 C 2.739456 3.125731 3.588931 2.599052 3.371566 8 C 2.211455 3.029210 2.701918 2.318655 3.655278 9 H 3.578610 4.058842 4.391147 3.136979 4.123580 10 H 2.933414 3.981909 3.106887 2.873034 4.629650 11 H 2.304374 2.905806 2.596775 2.869125 3.769645 12 C 2.991814 2.707188 4.004794 3.110471 2.743101 13 C 2.797530 2.089389 3.691755 3.366476 2.419448 14 H 3.927262 3.523189 4.987624 3.872717 3.248722 15 H 3.727429 2.773943 4.542472 4.383811 3.007763 16 H 2.659412 2.282125 3.290521 3.441488 3.024688 6 7 8 9 10 6 H 0.000000 7 C 4.106246 0.000000 8 C 3.882918 1.370672 0.000000 9 H 5.094857 1.101461 2.145283 0.000000 10 H 4.797437 2.191851 1.098127 2.557958 0.000000 11 H 3.495225 2.159831 1.110062 3.106188 1.750460 12 C 3.555901 1.414201 2.431980 2.165641 3.449262 13 C 2.588445 2.410751 2.817698 3.394149 3.900482 14 H 4.344734 2.144957 3.393718 2.428820 4.324122 15 H 2.901985 3.431788 3.844709 4.358688 4.901260 16 H 2.609666 2.589461 2.453360 3.671356 3.430081 11 12 13 14 15 11 H 0.000000 12 C 2.739369 0.000000 13 C 2.588962 1.370967 0.000000 14 H 3.808334 1.099429 2.179280 0.000000 15 H 3.451633 2.244906 1.096123 2.718129 0.000000 16 H 1.818078 2.099339 1.119008 3.083238 1.685763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195669 -1.058090 -0.219757 2 6 0 1.658686 0.236445 -0.219835 3 1 0 1.713916 -1.902099 0.261514 4 1 0 0.742959 -1.446904 -1.149436 5 1 0 1.669944 0.758310 -1.197380 6 1 0 2.536994 0.575103 0.345185 7 6 0 -1.424256 -0.266008 -0.334735 8 6 0 -0.895506 -1.235283 0.477466 9 1 0 -2.248957 -0.512655 -1.021939 10 1 0 -1.351069 -2.217570 0.660383 11 1 0 -0.404485 -0.965896 1.435885 12 6 0 -0.919006 1.054844 -0.340634 13 6 0 0.090909 1.403795 0.518350 14 1 0 -1.412706 1.767657 -1.016580 15 1 0 0.344088 2.370922 0.967852 16 1 0 0.170335 0.758908 1.429389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4795557 3.6912155 2.4191200 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8101954303 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.151256010616 A.U. after 15 cycles Convg = 0.2294D-08 -V/T = 1.0071 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025517464 0.003030289 -0.020551620 2 6 -0.001292864 0.001171124 -0.020788661 3 1 0.012024485 -0.002850211 0.016220461 4 1 0.002478767 0.004312173 -0.000652141 5 1 0.005392461 0.006810610 0.005432148 6 1 0.003100337 -0.002054086 0.015819057 7 6 0.002044884 0.001080272 -0.003297927 8 6 0.015337072 -0.012799942 0.024274419 9 1 -0.001525342 -0.000490017 -0.003713257 10 1 -0.010767524 0.006758136 -0.015743169 11 1 0.000478954 -0.001470842 -0.004860609 12 6 0.000396265 0.013007127 0.007043617 13 6 -0.003017664 -0.019423468 0.038064111 14 1 0.000864105 -0.002981945 -0.005932763 15 1 0.004138669 0.009680503 -0.029264412 16 1 -0.004135142 -0.003779723 -0.002049253 ------------------------------------------------------------------- Cartesian Forces: Max 0.038064111 RMS 0.011977562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006462555 RMS 0.002422431 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05047 -0.00329 -0.00102 -0.00069 0.00049 Eigenvalues --- 0.00186 0.00301 0.00397 0.00670 0.00880 Eigenvalues --- 0.00896 0.01061 0.01227 0.01391 0.01471 Eigenvalues --- 0.01586 0.01700 0.01773 0.02040 0.02136 Eigenvalues --- 0.02261 0.03207 0.03364 0.03596 0.05198 Eigenvalues --- 0.05552 0.06841 0.07842 0.13522 0.22777 Eigenvalues --- 0.24817 0.26818 0.29198 0.31587 0.35129 Eigenvalues --- 0.35461 0.35972 0.37241 0.51700 0.53711 Eigenvalues --- 0.59067 0.61043 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R11 R8 1 0.36571 0.32166 0.26055 0.19145 0.18608 D67 D55 A40 A25 A42 1 0.17643 -0.16679 -0.15777 -0.15230 -0.15198 RFO step: Lambda0=9.853611145D-06 Lambda=-2.61120883D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.02585886 RMS(Int)= 0.00160596 Iteration 2 RMS(Cart)= 0.00109545 RMS(Int)= 0.00092647 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00092647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59809 0.00387 0.00000 0.00512 0.00514 2.60322 R2 2.08089 -0.00080 0.00000 0.00009 0.00056 2.08145 R3 2.08764 0.00053 0.00000 -0.00521 -0.00563 2.08201 R4 5.17682 0.00077 0.00000 -0.02395 -0.02446 5.15236 R5 4.17904 -0.00023 0.00000 -0.04885 -0.04871 4.13034 R6 4.35464 -0.00034 0.00000 0.03182 0.03216 4.38680 R7 5.65371 0.00309 0.00000 0.04949 0.05003 5.70374 R8 5.28657 0.00262 0.00000 0.07058 0.07059 5.35716 R9 2.09416 0.00072 0.00000 -0.00375 -0.00369 2.09047 R10 2.07471 0.00104 0.00000 0.00142 0.00142 2.07613 R11 5.11584 0.00073 0.00000 0.02320 0.02240 5.13825 R12 3.94837 -0.00176 0.00000 0.05567 0.05562 4.00399 R13 4.31259 -0.00187 0.00000 -0.01387 -0.01354 4.29905 R14 5.10589 -0.00281 0.00000 -0.07781 -0.07809 5.02780 R15 4.91150 -0.00092 0.00000 0.01369 0.01377 4.92527 R16 4.38162 0.00008 0.00000 -0.00906 -0.00865 4.37297 R17 4.57209 -0.00307 0.00000 0.00398 0.00396 4.57606 R18 2.59019 0.00325 0.00000 0.00736 0.00808 2.59828 R19 2.08146 0.00004 0.00000 -0.00094 -0.00094 2.08052 R20 2.67245 -0.00116 0.00000 -0.00413 -0.00418 2.66827 R21 2.07516 0.00051 0.00000 -0.00218 -0.00218 2.07298 R22 2.09771 -0.00018 0.00000 -0.00796 -0.00784 2.08987 R23 2.59075 0.00522 0.00000 -0.00775 -0.00891 2.58184 R24 2.07762 0.00048 0.00000 0.00083 0.00083 2.07845 R25 2.07137 0.00110 0.00000 0.00342 0.00342 2.07479 R26 2.11462 0.00106 0.00000 -0.00013 -0.00001 2.11461 A1 2.16908 -0.00121 0.00000 -0.02104 -0.02290 2.14618 A2 2.05936 0.00002 0.00000 0.00695 0.00656 2.06592 A3 1.62065 -0.00131 0.00000 -0.01239 -0.01320 1.60745 A4 1.97569 -0.00143 0.00000 -0.01394 -0.01436 1.96133 A5 1.76831 -0.00158 0.00000 -0.01079 -0.01020 1.75811 A6 1.86597 0.00382 0.00000 0.03788 0.03908 1.90505 A7 2.33237 -0.00036 0.00000 -0.01149 -0.01239 2.31998 A8 1.61427 -0.00256 0.00000 -0.04263 -0.04338 1.57088 A9 2.67172 -0.00261 0.00000 -0.05329 -0.05503 2.61669 A10 2.41141 -0.00416 0.00000 -0.06280 -0.06370 2.34771 A11 1.91150 0.00009 0.00000 0.01481 0.01460 1.92610 A12 1.49564 -0.00089 0.00000 0.02420 0.02430 1.51994 A13 1.94973 -0.00007 0.00000 0.01815 0.01812 1.96786 A14 0.86910 0.00072 0.00000 0.00388 0.00408 0.87319 A15 0.90072 0.00017 0.00000 -0.00707 -0.00758 0.89313 A16 0.92848 -0.00010 0.00000 -0.00682 -0.00687 0.92161 A17 1.17440 -0.00022 0.00000 -0.01186 -0.01220 1.16219 A18 1.05866 0.00007 0.00000 -0.00787 -0.00739 1.05127 A19 1.04836 -0.00055 0.00000 -0.00998 -0.00949 1.03887 A20 2.03407 0.00010 0.00000 0.02132 0.02169 2.05576 A21 2.16498 -0.00044 0.00000 -0.01256 -0.01346 2.15152 A22 1.56668 0.00026 0.00000 0.01480 0.01488 1.58156 A23 1.87610 0.00262 0.00000 0.01587 0.01572 1.89182 A24 1.39788 -0.00180 0.00000 -0.01363 -0.01381 1.38408 A25 2.13684 -0.00054 0.00000 -0.02324 -0.02369 2.11314 A26 2.33428 -0.00177 0.00000 -0.02287 -0.02318 2.31110 A27 1.81947 -0.00300 0.00000 -0.02163 -0.02156 1.79791 A28 1.65008 -0.00350 0.00000 -0.03641 -0.03652 1.61356 A29 0.85271 0.00143 0.00000 0.00255 0.00241 0.85512 A30 2.31516 -0.00221 0.00000 -0.04446 -0.04502 2.27014 A31 1.90394 -0.00227 0.00000 -0.04502 -0.04547 1.85848 A32 1.69628 0.00123 0.00000 0.03762 0.03817 1.73444 A33 2.09460 -0.00025 0.00000 -0.00468 -0.00560 2.08900 A34 2.12366 -0.00012 0.00000 -0.00417 -0.00369 2.11998 A35 2.06467 0.00035 0.00000 0.00862 0.00900 2.07368 A36 2.11353 -0.00452 0.00000 -0.09983 -0.10214 2.01139 A37 0.70585 0.00139 0.00000 0.01970 0.01992 0.72577 A38 2.09406 -0.00009 0.00000 0.01856 0.01781 2.11187 A39 1.76523 -0.00289 0.00000 -0.07798 -0.07622 1.68900 A40 1.26789 -0.00135 0.00000 0.01065 0.00998 1.27787 A41 1.90540 -0.00598 0.00000 -0.12742 -0.12883 1.77657 A42 1.89165 0.00013 0.00000 0.03928 0.03938 1.93104 A43 2.17879 -0.00123 0.00000 -0.00827 -0.01381 2.16499 A44 2.10672 0.00055 0.00000 0.00911 0.00941 2.11613 A45 1.83047 0.00458 0.00000 0.04554 0.04749 1.87796 A46 2.49830 -0.00111 0.00000 -0.00053 -0.00048 2.49782 A47 1.62847 -0.00021 0.00000 -0.02849 -0.02903 1.59944 A48 2.27970 -0.00108 0.00000 0.00226 0.00178 2.28149 A49 2.09243 -0.00090 0.00000 -0.00069 -0.00139 2.09104 A50 2.03497 0.00043 0.00000 0.00625 0.00708 2.04205 A51 2.15434 0.00055 0.00000 -0.00444 -0.00478 2.14956 A52 0.82356 0.00078 0.00000 -0.00271 -0.00272 0.82084 A53 2.48724 0.00006 0.00000 0.03800 0.03767 2.52490 A54 1.24466 -0.00073 0.00000 -0.01944 -0.01928 1.22538 A55 2.05389 -0.00125 0.00000 0.04003 0.03984 2.09374 A56 1.53934 -0.00115 0.00000 -0.00312 -0.00335 1.53598 A57 1.95568 -0.00267 0.00000 0.01833 0.01843 1.97411 A58 1.95764 0.00014 0.00000 -0.03239 -0.03238 1.92527 A59 2.28057 -0.00112 0.00000 -0.03567 -0.03569 2.24488 A60 1.99952 0.00043 0.00000 0.02195 0.02223 2.02174 A61 1.72968 0.00349 0.00000 0.02167 0.02204 1.75172 D1 2.29546 0.00586 0.00000 0.08805 0.08743 2.38290 D2 -0.11289 0.00133 0.00000 0.04300 0.04241 -0.07048 D3 -1.77663 0.00542 0.00000 0.07770 0.07712 -1.69952 D4 -0.14020 0.00006 0.00000 0.03392 0.03393 -0.10627 D5 -2.54855 -0.00446 0.00000 -0.01113 -0.01110 -2.55965 D6 2.07089 -0.00038 0.00000 0.02357 0.02361 2.09451 D7 -1.36139 0.00170 0.00000 0.02191 0.02198 -1.33940 D8 2.51344 -0.00283 0.00000 -0.02314 -0.02304 2.49040 D9 0.84971 0.00125 0.00000 0.01156 0.01167 0.86137 D10 -1.75352 0.00077 0.00000 0.01630 0.01645 -1.73707 D11 2.12131 -0.00375 0.00000 -0.02875 -0.02858 2.09273 D12 0.45757 0.00033 0.00000 0.00595 0.00613 0.46370 D13 -2.22572 0.00108 0.00000 0.01953 0.01958 -2.20614 D14 1.64911 -0.00344 0.00000 -0.02552 -0.02544 1.62366 D15 -0.01463 0.00064 0.00000 0.00918 0.00926 -0.00537 D16 2.19477 0.00087 0.00000 0.00148 0.00075 2.19552 D17 -1.54432 -0.00446 0.00000 -0.08030 -0.08149 -1.62581 D18 -2.30085 -0.00019 0.00000 -0.00266 -0.00198 -2.30283 D19 2.57617 0.00121 0.00000 0.00943 0.00922 2.58538 D20 -2.99419 -0.00479 0.00000 -0.08160 -0.07934 -3.07353 D21 2.83969 -0.00591 0.00000 -0.07788 -0.07524 2.76445 D22 -2.97393 -0.00479 0.00000 -0.08031 -0.07768 -3.05162 D23 -2.89813 -0.00519 0.00000 -0.08581 -0.08053 -2.97866 D24 -0.80831 -0.00054 0.00000 0.00515 0.00404 -0.80428 D25 -2.24671 -0.00127 0.00000 0.00064 -0.00062 -2.24733 D26 -2.82001 -0.00121 0.00000 0.00056 0.00002 -2.81999 D27 2.24288 0.00052 0.00000 0.01089 0.00927 2.25214 D28 1.04766 0.00520 0.00000 0.03216 0.03058 1.07824 D29 -0.35588 0.00016 0.00000 0.04274 0.04118 -0.31469 D30 -1.31595 0.00029 0.00000 0.00161 0.00176 -1.31419 D31 -2.51116 0.00496 0.00000 0.02287 0.02307 -2.48809 D32 2.36848 -0.00007 0.00000 0.03345 0.03368 2.40216 D33 -2.01961 0.00152 0.00000 0.00854 0.00906 -2.01054 D34 3.06837 0.00620 0.00000 0.02981 0.03038 3.09874 D35 1.66483 0.00116 0.00000 0.04039 0.04098 1.70581 D36 -2.53756 0.00031 0.00000 -0.00315 -0.00303 -2.54059 D37 2.55042 0.00498 0.00000 0.01812 0.01828 2.56870 D38 1.14688 -0.00005 0.00000 0.02870 0.02889 1.17576 D39 -3.07359 0.00031 0.00000 -0.00381 -0.00350 -3.07708 D40 2.01439 0.00498 0.00000 0.01746 0.01782 2.03220 D41 0.61085 -0.00005 0.00000 0.02804 0.02842 0.63927 D42 2.05415 0.00061 0.00000 0.00299 0.00298 2.05713 D43 -0.21150 0.00104 0.00000 0.02480 0.02408 -0.18742 D44 -2.40017 0.00241 0.00000 0.01048 0.01039 -2.38978 D45 1.61736 0.00284 0.00000 0.03229 0.03149 1.64885 D46 -1.59172 0.00038 0.00000 -0.02775 -0.02766 -1.61938 D47 2.42581 0.00081 0.00000 -0.00594 -0.00656 2.41925 D48 0.42401 0.00523 0.00000 0.04490 0.04532 0.46933 D49 -1.04437 0.00100 0.00000 0.00792 0.00763 -1.03674 D50 2.08365 -0.00152 0.00000 -0.03523 -0.03441 2.04924 D51 -0.22574 0.00575 0.00000 0.09478 0.09520 -0.13054 D52 -2.68668 -0.00301 0.00000 -0.00618 -0.00595 -2.69262 D53 -1.03350 -0.00081 0.00000 -0.02402 -0.02326 -1.05676 D54 2.94029 0.00646 0.00000 0.10599 0.10635 3.04664 D55 0.47936 -0.00230 0.00000 0.00503 0.00520 0.48456 D56 -0.36696 -0.00024 0.00000 0.01274 0.01289 -0.35407 D57 -1.13314 0.00016 0.00000 0.01738 0.01765 -1.11550 D58 2.06432 -0.00154 0.00000 -0.00392 -0.00396 2.06036 D59 0.72169 0.00084 0.00000 0.02741 0.02737 0.74906 D60 -0.04449 0.00123 0.00000 0.03205 0.03213 -0.01236 D61 -3.13022 -0.00046 0.00000 0.01075 0.01053 -3.11969 D62 -2.39587 0.00154 0.00000 0.03861 0.03862 -2.35725 D63 3.12114 0.00194 0.00000 0.04325 0.04338 -3.11867 D64 0.03541 0.00025 0.00000 0.02195 0.02178 0.05718 D65 1.57382 0.00047 0.00000 -0.03029 -0.03037 1.54345 D66 -2.65132 -0.00480 0.00000 -0.02289 -0.02286 -2.67417 D67 -0.40918 0.00080 0.00000 0.00360 0.00389 -0.40529 D68 -1.62763 0.00227 0.00000 -0.00710 -0.00697 -1.63461 D69 0.43041 -0.00299 0.00000 0.00031 0.00054 0.43095 D70 2.67255 0.00261 0.00000 0.02679 0.02729 2.69984 Item Value Threshold Converged? Maximum Force 0.006463 0.000450 NO RMS Force 0.002422 0.000300 NO Maximum Displacement 0.187777 0.001800 NO RMS Displacement 0.026172 0.001200 NO Predicted change in Energy=-9.674666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478086 1.088007 0.856945 2 6 0 -0.267818 0.800702 0.265004 3 1 0 -2.179392 0.309232 1.195894 4 1 0 -2.050496 1.952842 0.485106 5 1 0 0.024225 1.390377 -0.624231 6 1 0 0.116855 -0.221354 0.144847 7 6 0 -0.479477 3.331004 2.042533 8 6 0 -1.260269 2.358771 2.621857 9 1 0 -0.839468 4.370887 2.008237 10 1 0 -2.188825 2.562206 3.169350 11 1 0 -0.812018 1.443879 3.052072 12 6 0 0.763253 3.021129 1.448135 13 6 0 1.216967 1.732436 1.455250 14 1 0 1.337129 3.858659 1.025150 15 1 0 2.252990 1.370456 1.422340 16 1 0 0.798437 1.072472 2.256155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377566 0.000000 3 H 1.101456 2.182250 0.000000 4 H 1.101752 2.133966 1.795351 0.000000 5 H 2.131256 1.106230 3.055758 2.418979 0.000000 6 H 2.182967 1.098640 2.580498 3.088739 1.788222 7 C 2.726513 3.099490 3.568979 2.606340 3.336372 8 C 2.185681 2.994544 2.660596 2.314075 3.622817 9 H 3.537033 4.013958 4.353428 3.103781 4.069310 10 H 2.832954 3.902357 2.995081 2.756016 4.545551 11 H 2.321395 2.911628 2.569540 2.895201 3.770593 12 C 3.018289 2.719044 4.009634 3.160038 2.738651 13 C 2.834885 2.118820 3.691616 3.415563 2.421545 14 H 3.953511 3.536209 4.999351 3.924257 3.246011 15 H 3.784228 2.831699 4.563276 4.442698 3.025928 16 H 2.672188 2.274959 3.251792 3.468153 2.999515 6 7 8 9 10 6 H 0.000000 7 C 4.071372 0.000000 8 C 3.832635 1.374950 0.000000 9 H 5.047321 1.100966 2.145277 0.000000 10 H 4.712959 2.186924 1.096973 2.537769 0.000000 11 H 3.476746 2.165869 1.105912 3.107687 1.777641 12 C 3.553883 1.411988 2.431251 2.168934 3.447892 13 C 2.597055 2.403798 2.808909 3.390596 3.902061 14 H 4.348621 2.147918 3.397884 2.442624 4.325591 15 H 2.954474 3.419760 3.841692 4.348465 4.919556 16 H 2.568298 2.603779 2.454908 3.691034 3.460776 11 12 13 14 15 11 H 0.000000 12 C 2.746235 0.000000 13 C 2.598054 1.366249 0.000000 14 H 3.815549 1.099867 2.172614 0.000000 15 H 3.472130 2.223668 1.097932 2.680991 0.000000 16 H 1.834391 2.109834 1.119003 3.093283 1.702870 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303139 -0.939591 -0.216823 2 6 0 1.614966 0.402065 -0.237090 3 1 0 1.899627 -1.685339 0.332057 4 1 0 0.907799 -1.399099 -1.136831 5 1 0 1.550466 0.931920 -1.206027 6 1 0 2.440689 0.837779 0.341998 7 6 0 -1.371301 -0.422356 -0.333910 8 6 0 -0.729346 -1.310751 0.496232 9 1 0 -2.133676 -0.788105 -1.038991 10 1 0 -1.004746 -2.367993 0.594943 11 1 0 -0.299528 -0.985601 1.461931 12 6 0 -1.046126 0.951677 -0.335664 13 6 0 -0.083863 1.422941 0.512037 14 1 0 -1.620271 1.599823 -1.013877 15 1 0 0.023933 2.430859 0.933861 16 1 0 0.110897 0.801846 1.422245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4402091 3.7253584 2.4252423 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8435200910 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.142554758482 A.U. after 15 cycles Convg = 0.2739D-08 -V/T = 1.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015963053 -0.000512076 -0.019001289 2 6 -0.005667285 -0.000112842 -0.019537616 3 1 0.010329308 -0.000355772 0.013416868 4 1 0.000757736 0.003777829 -0.001120181 5 1 0.003982824 0.006174633 0.005153230 6 1 0.003270045 -0.000943125 0.014514671 7 6 -0.001824571 -0.001049254 0.000343047 8 6 0.011168489 -0.006248847 0.016334090 9 1 -0.000916479 -0.000316853 -0.003630879 10 1 -0.007022123 0.004979117 -0.011997180 11 1 0.000662262 -0.001474286 -0.002834810 12 6 -0.000972483 0.014766118 0.006112092 13 6 0.002592761 -0.021443065 0.038895618 14 1 0.000585867 -0.002567067 -0.005249559 15 1 0.002159599 0.007849224 -0.028196160 16 1 -0.003142896 -0.002523736 -0.003201942 ------------------------------------------------------------------- Cartesian Forces: Max 0.038895618 RMS 0.010676769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008137017 RMS 0.002119087 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05024 -0.00208 -0.00093 0.00038 0.00182 Eigenvalues --- 0.00216 0.00299 0.00356 0.00874 0.00888 Eigenvalues --- 0.00974 0.01092 0.01225 0.01418 0.01449 Eigenvalues --- 0.01647 0.01706 0.01902 0.02009 0.02124 Eigenvalues --- 0.02379 0.03133 0.03341 0.03638 0.05152 Eigenvalues --- 0.05490 0.06827 0.07797 0.13503 0.22808 Eigenvalues --- 0.24775 0.26797 0.29173 0.31555 0.35137 Eigenvalues --- 0.35455 0.35983 0.37214 0.51654 0.53732 Eigenvalues --- 0.58997 0.61501 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R11 R8 1 0.37058 0.31699 0.25112 0.19401 0.19219 D67 D55 A25 A40 A42 1 0.17841 -0.16509 -0.15603 -0.15386 -0.14890 RFO step: Lambda0=4.224651504D-05 Lambda=-2.09035146D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.03019279 RMS(Int)= 0.00387989 Iteration 2 RMS(Cart)= 0.00205703 RMS(Int)= 0.00197688 Iteration 3 RMS(Cart)= 0.00002411 RMS(Int)= 0.00197671 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00197671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60322 0.00068 0.00000 -0.00185 -0.00201 2.60121 R2 2.08145 -0.00122 0.00000 -0.00086 -0.00059 2.08086 R3 2.08201 0.00123 0.00000 -0.00447 -0.00490 2.07711 R4 5.15236 0.00045 0.00000 0.03515 0.03538 5.18775 R5 4.13034 0.00042 0.00000 0.04268 0.04305 4.17338 R6 4.38680 0.00023 0.00000 0.00211 0.00242 4.38922 R7 5.70374 0.00223 0.00000 0.00192 0.00042 5.70415 R8 5.35716 0.00226 0.00000 -0.03853 -0.03872 5.31844 R9 2.09047 -0.00005 0.00000 -0.00371 -0.00428 2.08620 R10 2.07613 0.00043 0.00000 0.00174 0.00174 2.07787 R11 5.13825 0.00147 0.00000 -0.03144 -0.03178 5.10647 R12 4.00399 -0.00079 0.00000 -0.06954 -0.06965 3.93434 R13 4.29905 -0.00173 0.00000 0.03224 0.03361 4.33266 R14 5.02780 -0.00242 0.00000 -0.00116 -0.00111 5.02669 R15 4.92527 -0.00082 0.00000 0.02933 0.02985 4.95512 R16 4.37297 0.00033 0.00000 -0.00286 -0.00214 4.37083 R17 4.57606 -0.00205 0.00000 -0.06681 -0.06681 4.50925 R18 2.59828 0.00016 0.00000 -0.00015 -0.00080 2.59747 R19 2.08052 0.00011 0.00000 0.00090 0.00090 2.08142 R20 2.66827 0.00037 0.00000 -0.00792 -0.00915 2.65912 R21 2.07298 0.00088 0.00000 0.00091 0.00091 2.07389 R22 2.08987 0.00078 0.00000 -0.00355 -0.00381 2.08606 R23 2.58184 0.00814 0.00000 0.00728 0.00827 2.59010 R24 2.07845 0.00037 0.00000 -0.00021 -0.00021 2.07824 R25 2.07479 0.00030 0.00000 -0.00281 -0.00281 2.07199 R26 2.11461 -0.00052 0.00000 0.00743 0.00768 2.12229 A1 2.14618 -0.00129 0.00000 -0.00939 -0.01122 2.13496 A2 2.06592 0.00042 0.00000 0.01181 0.01155 2.07747 A3 1.60745 -0.00032 0.00000 -0.01472 -0.01449 1.59295 A4 1.96133 -0.00084 0.00000 -0.00832 -0.00848 1.95285 A5 1.75811 -0.00095 0.00000 0.01136 0.01129 1.76940 A6 1.90505 0.00287 0.00000 0.03455 0.03481 1.93985 A7 2.31998 -0.00113 0.00000 -0.02385 -0.02552 2.29447 A8 1.57088 -0.00244 0.00000 -0.05352 -0.05318 1.51770 A9 2.61669 -0.00258 0.00000 -0.05128 -0.05256 2.56413 A10 2.34771 -0.00400 0.00000 -0.05587 -0.05661 2.29110 A11 1.92610 -0.00009 0.00000 -0.02536 -0.02571 1.90039 A12 1.51994 -0.00060 0.00000 0.00608 0.00586 1.52581 A13 1.96786 0.00077 0.00000 0.00934 0.00922 1.97708 A14 0.87319 0.00036 0.00000 -0.00131 -0.00161 0.87158 A15 0.89313 0.00107 0.00000 0.00145 0.00161 0.89475 A16 0.92161 -0.00031 0.00000 -0.00181 -0.00213 0.91948 A17 1.16219 0.00022 0.00000 0.00649 0.00650 1.16869 A18 1.05127 0.00003 0.00000 0.00761 0.00725 1.05852 A19 1.03887 -0.00028 0.00000 0.01855 0.01860 1.05747 A20 2.05576 0.00002 0.00000 0.00492 0.00432 2.06008 A21 2.15152 -0.00037 0.00000 -0.01051 -0.00961 2.14192 A22 1.58156 0.00084 0.00000 0.00793 0.00910 1.59065 A23 1.89182 0.00231 0.00000 0.01726 0.01677 1.90859 A24 1.38408 -0.00153 0.00000 -0.00388 -0.00367 1.38041 A25 2.11314 -0.00067 0.00000 -0.00085 -0.00136 2.11179 A26 2.31110 -0.00171 0.00000 -0.02295 -0.02321 2.28789 A27 1.79791 -0.00360 0.00000 -0.02767 -0.02816 1.76975 A28 1.61356 -0.00367 0.00000 -0.03079 -0.03133 1.58224 A29 0.85512 0.00138 0.00000 0.00401 0.00394 0.85906 A30 2.27014 -0.00170 0.00000 -0.00544 -0.00570 2.26444 A31 1.85848 -0.00194 0.00000 -0.00299 -0.00297 1.85551 A32 1.73444 0.00082 0.00000 -0.00423 -0.00505 1.72939 A33 2.08900 -0.00010 0.00000 -0.00714 -0.00708 2.08191 A34 2.11998 -0.00008 0.00000 0.00571 0.00531 2.12529 A35 2.07368 0.00016 0.00000 0.00077 0.00086 2.07453 A36 2.01139 -0.00349 0.00000 -0.02459 -0.02544 1.98595 A37 0.72577 0.00108 0.00000 0.00894 0.00882 0.73460 A38 2.11187 0.00016 0.00000 0.00419 0.00330 2.11517 A39 1.68900 -0.00174 0.00000 -0.00061 0.00058 1.68958 A40 1.27787 -0.00135 0.00000 -0.04710 -0.04705 1.23082 A41 1.77657 -0.00483 0.00000 -0.04844 -0.04852 1.72804 A42 1.93104 0.00004 0.00000 -0.02280 -0.02349 1.90755 A43 2.16499 -0.00211 0.00000 -0.01693 -0.01753 2.14746 A44 2.11613 0.00093 0.00000 0.01602 0.01600 2.13213 A45 1.87796 0.00364 0.00000 0.02750 0.02697 1.90493 A46 2.49782 -0.00112 0.00000 -0.03451 -0.03658 2.46125 A47 1.59944 -0.00064 0.00000 0.01227 0.01298 1.61242 A48 2.28149 -0.00087 0.00000 -0.04317 -0.04512 2.23637 A49 2.09104 -0.00079 0.00000 0.00254 0.00367 2.09470 A50 2.04205 0.00062 0.00000 0.00986 0.01022 2.05227 A51 2.14956 0.00022 0.00000 -0.01075 -0.01351 2.13604 A52 0.82084 -0.00004 0.00000 0.00852 0.00832 0.82916 A53 2.52490 -0.00156 0.00000 -0.09292 -0.09329 2.43161 A54 1.22538 -0.00062 0.00000 0.03752 0.03924 1.26463 A55 2.09374 -0.00195 0.00000 -0.11470 -0.11343 1.98031 A56 1.53598 -0.00167 0.00000 0.00742 0.00717 1.54315 A57 1.97411 -0.00267 0.00000 -0.12988 -0.13181 1.84230 A58 1.92527 -0.00021 0.00000 0.05268 0.05365 1.97892 A59 2.24488 0.00119 0.00000 0.03361 0.02169 2.26657 A60 2.02174 -0.00042 0.00000 -0.00524 -0.00580 2.01595 A61 1.75172 0.00263 0.00000 0.03059 0.04058 1.79230 D1 2.38290 0.00490 0.00000 0.06596 0.06609 2.44899 D2 -0.07048 0.00081 0.00000 0.03998 0.04043 -0.03006 D3 -1.69952 0.00466 0.00000 0.07213 0.07230 -1.62722 D4 -0.10627 0.00035 0.00000 -0.01150 -0.01174 -0.11801 D5 -2.55965 -0.00375 0.00000 -0.03749 -0.03740 -2.59705 D6 2.09451 0.00011 0.00000 -0.00534 -0.00553 2.08897 D7 -1.33940 0.00134 0.00000 -0.00015 -0.00040 -1.33980 D8 2.49040 -0.00275 0.00000 -0.02614 -0.02606 2.46434 D9 0.86137 0.00110 0.00000 0.00602 0.00581 0.86718 D10 -1.73707 0.00093 0.00000 0.01232 0.01205 -1.72502 D11 2.09273 -0.00316 0.00000 -0.01367 -0.01361 2.07912 D12 0.46370 0.00069 0.00000 0.01848 0.01826 0.48196 D13 -2.20614 0.00093 0.00000 0.00568 0.00607 -2.20008 D14 1.62366 -0.00316 0.00000 -0.02031 -0.01960 1.60406 D15 -0.00537 0.00069 0.00000 0.01184 0.01227 0.00690 D16 2.19552 0.00044 0.00000 -0.01646 -0.01650 2.17902 D17 -1.62581 -0.00376 0.00000 -0.08488 -0.08440 -1.71022 D18 -2.30283 -0.00058 0.00000 0.01115 0.01102 -2.29181 D19 2.58538 0.00083 0.00000 -0.01588 -0.01626 2.56912 D20 -3.07353 -0.00361 0.00000 -0.06465 -0.06418 -3.13771 D21 2.76445 -0.00444 0.00000 -0.04577 -0.04574 2.71872 D22 -3.05162 -0.00296 0.00000 -0.04941 -0.04933 -3.10094 D23 -2.97866 -0.00338 0.00000 -0.09278 -0.08878 -3.06744 D24 -0.80428 -0.00096 0.00000 -0.05890 -0.05835 -0.86263 D25 -2.24733 -0.00110 0.00000 -0.02912 -0.02902 -2.27635 D26 -2.81999 -0.00124 0.00000 -0.02201 -0.02171 -2.84170 D27 2.25214 0.00075 0.00000 0.02094 0.02065 2.27279 D28 1.07824 0.00464 0.00000 0.16189 0.15647 1.23471 D29 -0.31469 -0.00022 0.00000 -0.00803 -0.00710 -0.32179 D30 -1.31419 0.00053 0.00000 -0.00598 -0.00553 -1.31972 D31 -2.48809 0.00442 0.00000 0.13497 0.13029 -2.35780 D32 2.40216 -0.00044 0.00000 -0.03496 -0.03328 2.36888 D33 -2.01054 0.00152 0.00000 0.01047 0.01035 -2.00019 D34 3.09874 0.00541 0.00000 0.15142 0.14617 -3.03827 D35 1.70581 0.00055 0.00000 -0.01850 -0.01740 1.68841 D36 -2.54059 0.00118 0.00000 0.02066 0.02074 -2.51985 D37 2.56870 0.00506 0.00000 0.16161 0.15655 2.72525 D38 1.17576 0.00020 0.00000 -0.00831 -0.00701 1.16875 D39 -3.07708 0.00112 0.00000 0.02353 0.02391 -3.05318 D40 2.03220 0.00501 0.00000 0.16449 0.15972 2.19192 D41 0.63927 0.00015 0.00000 -0.00544 -0.00385 0.63542 D42 2.05713 0.00064 0.00000 -0.00119 -0.00155 2.05558 D43 -0.18742 0.00105 0.00000 0.00143 0.00097 -0.18645 D44 -2.38978 0.00232 0.00000 0.01752 0.01651 -2.37328 D45 1.64885 0.00273 0.00000 0.02015 0.01903 1.66788 D46 -1.61938 -0.00032 0.00000 -0.00265 -0.00443 -1.62382 D47 2.41925 0.00009 0.00000 -0.00002 -0.00191 2.41734 D48 0.46933 0.00388 0.00000 0.07909 0.08367 0.55300 D49 -1.03674 0.00069 0.00000 -0.03460 -0.03443 -1.07117 D50 2.04924 -0.00116 0.00000 0.02809 0.02832 2.07756 D51 -0.13054 0.00415 0.00000 0.04430 0.04411 -0.08643 D52 -2.69262 -0.00229 0.00000 -0.02165 -0.02209 -2.71471 D53 -1.05676 -0.00038 0.00000 0.05022 0.05126 -1.00550 D54 3.04664 0.00493 0.00000 0.06642 0.06705 3.11369 D55 0.48456 -0.00151 0.00000 0.00048 0.00085 0.48541 D56 -0.35407 -0.00047 0.00000 0.00998 0.00991 -0.34416 D57 -1.11550 -0.00009 0.00000 0.02221 0.02201 -1.09349 D58 2.06036 -0.00171 0.00000 -0.02942 -0.03125 2.02911 D59 0.74906 0.00050 0.00000 -0.00592 -0.00641 0.74265 D60 -0.01236 0.00087 0.00000 0.00631 0.00568 -0.00668 D61 -3.11969 -0.00074 0.00000 -0.04531 -0.04757 3.11592 D62 -2.35725 0.00128 0.00000 0.01618 0.01660 -2.34065 D63 -3.11867 0.00165 0.00000 0.02841 0.02869 -3.08998 D64 0.05718 0.00004 0.00000 -0.02322 -0.02456 0.03262 D65 1.54345 -0.00021 0.00000 0.00594 0.00594 1.54939 D66 -2.67417 -0.00480 0.00000 -0.14815 -0.15630 -2.83047 D67 -0.40529 0.00094 0.00000 -0.05611 -0.05697 -0.46226 D68 -1.63461 0.00152 0.00000 0.06133 0.06234 -1.57226 D69 0.43095 -0.00308 0.00000 -0.09276 -0.09989 0.33106 D70 2.69984 0.00266 0.00000 -0.00072 -0.00057 2.69927 Item Value Threshold Converged? Maximum Force 0.008137 0.000450 NO RMS Force 0.002119 0.000300 NO Maximum Displacement 0.245705 0.001800 NO RMS Displacement 0.030492 0.001200 NO Predicted change in Energy=-1.053028D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469960 1.083190 0.849360 2 6 0 -0.249732 0.819451 0.269498 3 1 0 -2.129413 0.284283 1.222713 4 1 0 -2.052656 1.945983 0.496931 5 1 0 0.048157 1.419257 -0.608135 6 1 0 0.152736 -0.198816 0.168569 7 6 0 -0.474583 3.334742 2.064291 8 6 0 -1.273013 2.370993 2.632634 9 1 0 -0.833495 4.375179 2.021355 10 1 0 -2.228528 2.598016 3.122393 11 1 0 -0.858294 1.442023 3.061132 12 6 0 0.761869 3.017774 1.472026 13 6 0 1.202944 1.720133 1.458228 14 1 0 1.333462 3.839102 1.015769 15 1 0 2.211086 1.322239 1.292318 16 1 0 0.813428 1.068155 2.285560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376501 0.000000 3 H 1.101146 2.174448 0.000000 4 H 1.099160 2.138068 1.814910 0.000000 5 H 2.131176 1.103968 3.063002 2.431465 0.000000 6 H 2.177190 1.099561 2.559846 3.093822 1.797878 7 C 2.745237 3.098149 3.570997 2.622134 3.329294 8 C 2.208460 3.006460 2.660011 2.312944 3.626827 9 H 3.551881 4.006618 4.364935 3.116283 4.053270 10 H 2.834925 3.901017 2.995324 2.710928 4.526544 11 H 2.322677 2.924237 2.517118 2.873257 3.779641 12 C 3.018509 2.702228 3.986683 3.165612 2.718770 13 C 2.814398 2.081964 3.636170 3.402063 2.386192 14 H 3.934707 3.490231 4.966997 3.913935 3.185078 15 H 3.715301 2.711934 4.463422 4.381917 2.880867 16 H 2.697547 2.292742 3.225587 3.490589 3.013699 6 7 8 9 10 6 H 0.000000 7 C 4.058734 0.000000 8 C 3.835140 1.374524 0.000000 9 H 5.032583 1.101440 2.140934 0.000000 10 H 4.713572 2.176848 1.097457 2.513307 0.000000 11 H 3.475838 2.173318 1.103897 3.112099 1.793771 12 C 3.523705 1.407146 2.430243 2.165525 3.441276 13 C 2.539394 2.405903 2.816596 3.393149 3.913454 14 H 4.291461 2.150070 3.400486 2.448323 4.320408 15 H 2.795215 3.443679 3.877535 4.372804 4.968597 16 H 2.554091 2.616362 2.484167 3.703859 3.506317 11 12 13 14 15 11 H 0.000000 12 C 2.762821 0.000000 13 C 2.625899 1.370624 0.000000 14 H 3.838397 1.099758 2.168601 0.000000 15 H 3.544594 2.237714 1.096448 2.679795 0.000000 16 H 1.880411 2.113175 1.123065 3.092078 1.733360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224141 -1.042688 -0.226758 2 6 0 1.629436 0.272671 -0.244683 3 1 0 1.743366 -1.810739 0.367400 4 1 0 0.779730 -1.476298 -1.133749 5 1 0 1.597010 0.812522 -1.207104 6 1 0 2.476005 0.641976 0.351950 7 6 0 -1.415422 -0.294315 -0.321460 8 6 0 -0.854956 -1.253981 0.487388 9 1 0 -2.204274 -0.583596 -1.033639 10 1 0 -1.209172 -2.292257 0.517798 11 1 0 -0.380197 -1.005024 1.452382 12 6 0 -0.961333 1.037533 -0.314938 13 6 0 0.061074 1.409309 0.518775 14 1 0 -1.442572 1.743081 -1.007815 15 1 0 0.367699 2.407536 0.853023 16 1 0 0.174767 0.791626 1.449805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4549977 3.7360944 2.4255775 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9266869871 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.132662496041 A.U. after 14 cycles Convg = 0.7460D-08 -V/T = 1.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014351616 -0.000801708 -0.013377979 2 6 -0.002491000 -0.000263741 -0.016592817 3 1 0.008366283 0.001376515 0.010982165 4 1 -0.000656759 0.002878477 -0.001911914 5 1 0.003077853 0.005440673 0.002655265 6 1 0.002404642 -0.000547890 0.012361298 7 6 -0.002841403 -0.000785341 0.002032431 8 6 0.007831325 -0.006061987 0.012976067 9 1 -0.000360701 -0.000068952 -0.003243897 10 1 -0.004921029 0.003498026 -0.010001824 11 1 0.001370017 -0.000657611 -0.002053828 12 6 0.003162367 0.010690811 0.001939669 13 6 -0.000245119 -0.022713438 0.034896153 14 1 0.000310148 -0.001704819 -0.004020708 15 1 0.000261704 0.009897308 -0.022021569 16 1 -0.000916712 -0.000176321 -0.004618511 ------------------------------------------------------------------- Cartesian Forces: Max 0.034896153 RMS 0.009124271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005253817 RMS 0.001794211 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05008 -0.00139 -0.00073 0.00038 0.00169 Eigenvalues --- 0.00297 0.00338 0.00442 0.00864 0.00883 Eigenvalues --- 0.01033 0.01113 0.01221 0.01401 0.01447 Eigenvalues --- 0.01622 0.01692 0.01881 0.01988 0.02179 Eigenvalues --- 0.02320 0.03063 0.03237 0.03610 0.05125 Eigenvalues --- 0.05464 0.06820 0.07800 0.13643 0.22783 Eigenvalues --- 0.24698 0.26757 0.29151 0.31547 0.35136 Eigenvalues --- 0.35449 0.35979 0.37226 0.51609 0.53731 Eigenvalues --- 0.58791 0.61428 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R11 R8 1 0.37428 0.31451 0.24953 0.19606 0.19540 D67 D55 A25 A40 A42 1 0.17953 -0.16754 -0.15455 -0.15015 -0.14961 RFO step: Lambda0=1.782230940D-07 Lambda=-1.71871584D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.02975663 RMS(Int)= 0.00187411 Iteration 2 RMS(Cart)= 0.00116698 RMS(Int)= 0.00120839 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00120838 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60121 0.00211 0.00000 0.00585 0.00611 2.60732 R2 2.08086 -0.00115 0.00000 0.01305 0.01430 2.09516 R3 2.07711 0.00139 0.00000 -0.00151 -0.00151 2.07560 R4 5.18775 0.00028 0.00000 0.00017 -0.00030 5.18745 R5 4.17338 0.00001 0.00000 0.00317 0.00272 4.17611 R6 4.38922 0.00032 0.00000 0.00873 0.00903 4.39825 R7 5.70415 0.00258 0.00000 0.01764 0.01757 5.72172 R8 5.31844 0.00135 0.00000 -0.01350 -0.01420 5.30424 R9 2.08620 0.00038 0.00000 -0.00425 -0.00350 2.08269 R10 2.07787 0.00025 0.00000 -0.00086 -0.00086 2.07701 R11 5.10647 0.00072 0.00000 -0.04325 -0.04448 5.06199 R12 3.93434 -0.00102 0.00000 -0.00530 -0.00401 3.93033 R13 4.33266 -0.00153 0.00000 0.00680 0.00725 4.33990 R14 5.02669 -0.00258 0.00000 -0.07871 -0.08016 4.94653 R15 4.95512 -0.00011 0.00000 0.06481 0.06538 5.02050 R16 4.37083 0.00060 0.00000 0.01171 0.01274 4.38357 R17 4.50925 -0.00055 0.00000 0.07016 0.07054 4.57979 R18 2.59747 0.00031 0.00000 -0.00572 -0.00578 2.59170 R19 2.08142 0.00018 0.00000 0.00005 0.00005 2.08147 R20 2.65912 0.00206 0.00000 -0.00094 -0.00090 2.65822 R21 2.07389 0.00054 0.00000 0.00044 0.00044 2.07434 R22 2.08606 0.00043 0.00000 -0.00108 -0.00103 2.08503 R23 2.59010 0.00525 0.00000 -0.00611 -0.00648 2.58362 R24 2.07824 0.00056 0.00000 -0.00075 -0.00075 2.07749 R25 2.07199 -0.00002 0.00000 -0.00079 -0.00079 2.07120 R26 2.12229 -0.00342 0.00000 -0.03248 -0.03224 2.09005 A1 2.13496 -0.00101 0.00000 -0.00162 -0.00368 2.13128 A2 2.07747 0.00033 0.00000 0.00699 0.00639 2.08386 A3 1.59295 -0.00043 0.00000 -0.02478 -0.02598 1.56698 A4 1.95285 -0.00080 0.00000 -0.01013 -0.01166 1.94119 A5 1.76940 -0.00105 0.00000 0.00811 0.00722 1.77662 A6 1.93985 0.00209 0.00000 0.03188 0.03228 1.97214 A7 2.29447 -0.00107 0.00000 -0.05260 -0.05539 2.23907 A8 1.51770 -0.00183 0.00000 -0.08197 -0.08180 1.43590 A9 2.56413 -0.00218 0.00000 -0.10607 -0.10749 2.45664 A10 2.29110 -0.00354 0.00000 -0.11642 -0.11751 2.17359 A11 1.90039 0.00018 0.00000 -0.00052 -0.00038 1.90002 A12 1.52581 0.00002 0.00000 0.05309 0.05299 1.57880 A13 1.97708 0.00099 0.00000 0.05654 0.05599 2.03307 A14 0.87158 0.00016 0.00000 -0.00399 -0.00379 0.86778 A15 0.89475 0.00070 0.00000 -0.00346 -0.00356 0.89119 A16 0.91948 0.00000 0.00000 -0.00656 -0.00660 0.91289 A17 1.16869 -0.00013 0.00000 -0.01089 -0.01107 1.15762 A18 1.05852 -0.00011 0.00000 -0.01324 -0.01305 1.04547 A19 1.05747 -0.00083 0.00000 -0.01841 -0.01832 1.03915 A20 2.06008 0.00019 0.00000 0.00892 0.00919 2.06927 A21 2.14192 -0.00048 0.00000 -0.01572 -0.01786 2.12405 A22 1.59065 0.00041 0.00000 -0.02249 -0.02268 1.56797 A23 1.90859 0.00190 0.00000 0.02964 0.03078 1.93937 A24 1.38041 -0.00115 0.00000 0.00830 0.00824 1.38865 A25 2.11179 -0.00060 0.00000 0.03323 0.03282 2.14461 A26 2.28789 -0.00169 0.00000 -0.05790 -0.05862 2.22927 A27 1.76975 -0.00288 0.00000 -0.06183 -0.06242 1.70734 A28 1.58224 -0.00278 0.00000 -0.05353 -0.05414 1.52810 A29 0.85906 0.00073 0.00000 0.00618 0.00643 0.86549 A30 2.26444 -0.00139 0.00000 -0.01842 -0.01874 2.24570 A31 1.85551 -0.00166 0.00000 -0.01844 -0.01799 1.83753 A32 1.72939 0.00083 0.00000 0.02917 0.02850 1.75789 A33 2.08191 0.00016 0.00000 0.00139 0.00202 2.08394 A34 2.12529 -0.00023 0.00000 -0.00669 -0.00690 2.11839 A35 2.07453 0.00004 0.00000 0.00523 0.00478 2.07931 A36 1.98595 -0.00310 0.00000 -0.02337 -0.02425 1.96170 A37 0.73460 0.00090 0.00000 0.01997 0.02022 0.75482 A38 2.11517 0.00015 0.00000 0.01601 0.01396 2.12913 A39 1.68958 -0.00151 0.00000 -0.00256 -0.00060 1.68898 A40 1.23082 -0.00065 0.00000 -0.03488 -0.03526 1.19556 A41 1.72804 -0.00421 0.00000 -0.04818 -0.04832 1.67972 A42 1.90755 0.00040 0.00000 -0.00244 -0.00275 1.90480 A43 2.14746 -0.00176 0.00000 -0.00304 -0.00294 2.14452 A44 2.13213 0.00026 0.00000 -0.00763 -0.00706 2.12507 A45 1.90493 0.00319 0.00000 0.02036 0.01976 1.92470 A46 2.46125 -0.00090 0.00000 -0.00355 -0.00385 2.45740 A47 1.61242 -0.00061 0.00000 -0.00657 -0.00763 1.60479 A48 2.23637 -0.00091 0.00000 -0.02712 -0.02768 2.20868 A49 2.09470 -0.00175 0.00000 -0.01249 -0.01294 2.08177 A50 2.05227 0.00068 0.00000 0.00830 0.00923 2.06150 A51 2.13604 0.00106 0.00000 0.00389 0.00325 2.13929 A52 0.82916 0.00040 0.00000 0.00090 0.00104 0.83020 A53 2.43161 -0.00079 0.00000 -0.01440 -0.01524 2.41637 A54 1.26463 -0.00009 0.00000 -0.01189 -0.01192 1.25271 A55 1.98031 -0.00146 0.00000 -0.01652 -0.01767 1.96263 A56 1.54315 -0.00160 0.00000 -0.03581 -0.03610 1.50705 A57 1.84230 -0.00236 0.00000 -0.01801 -0.01915 1.82315 A58 1.97892 0.00058 0.00000 0.00313 0.00255 1.98146 A59 2.26657 -0.00128 0.00000 -0.03097 -0.03349 2.23308 A60 2.01595 0.00101 0.00000 0.02790 0.02911 2.04506 A61 1.79230 0.00254 0.00000 0.03640 0.03675 1.82905 D1 2.44899 0.00392 0.00000 0.11350 0.11440 2.56339 D2 -0.03006 0.00049 0.00000 0.06344 0.06422 0.03416 D3 -1.62722 0.00356 0.00000 0.14214 0.14252 -1.48470 D4 -0.11801 0.00042 0.00000 0.02856 0.02843 -0.08958 D5 -2.59705 -0.00302 0.00000 -0.02151 -0.02176 -2.61881 D6 2.08897 0.00005 0.00000 0.05719 0.05655 2.14552 D7 -1.33980 0.00101 0.00000 0.00797 0.00792 -1.33188 D8 2.46434 -0.00243 0.00000 -0.04210 -0.04227 2.42207 D9 0.86718 0.00064 0.00000 0.03661 0.03603 0.90321 D10 -1.72502 0.00065 0.00000 0.02553 0.02572 -1.69930 D11 2.07912 -0.00279 0.00000 -0.02453 -0.02447 2.05465 D12 0.48196 0.00028 0.00000 0.05417 0.05384 0.53580 D13 -2.20008 0.00080 0.00000 0.01935 0.01990 -2.18018 D14 1.60406 -0.00264 0.00000 -0.03071 -0.03029 1.57378 D15 0.00690 0.00043 0.00000 0.04799 0.04802 0.05492 D16 2.17902 0.00010 0.00000 -0.05055 -0.05147 2.12755 D17 -1.71022 -0.00319 0.00000 -0.13787 -0.13463 -1.84485 D18 -2.29181 -0.00094 0.00000 -0.01779 -0.01846 -2.31028 D19 2.56912 0.00090 0.00000 0.00412 0.00339 2.57251 D20 -3.13771 -0.00286 0.00000 -0.06317 -0.06323 3.08224 D21 2.71872 -0.00324 0.00000 -0.00693 -0.00671 2.71201 D22 -3.10094 -0.00204 0.00000 -0.00438 -0.00415 -3.10509 D23 -3.06744 -0.00287 0.00000 -0.10606 -0.09824 3.11751 D24 -0.86263 -0.00074 0.00000 -0.05279 -0.05415 -0.91678 D25 -2.27635 -0.00081 0.00000 -0.01774 -0.01926 -2.29561 D26 -2.84170 -0.00096 0.00000 -0.02248 -0.02389 -2.86559 D27 2.27279 0.00091 0.00000 0.08255 0.07768 2.35047 D28 1.23471 0.00424 0.00000 0.09756 0.09346 1.32817 D29 -0.32179 0.00010 0.00000 0.04951 0.04528 -0.27651 D30 -1.31972 0.00034 0.00000 0.01953 0.01868 -1.30104 D31 -2.35780 0.00367 0.00000 0.03454 0.03446 -2.32334 D32 2.36888 -0.00046 0.00000 -0.01351 -0.01371 2.35517 D33 -2.00019 0.00148 0.00000 0.06137 0.06178 -1.93841 D34 -3.03827 0.00482 0.00000 0.07638 0.07756 -2.96071 D35 1.68841 0.00068 0.00000 0.02832 0.02939 1.71779 D36 -2.51985 0.00095 0.00000 0.05559 0.05588 -2.46397 D37 2.72525 0.00428 0.00000 0.07059 0.07166 2.79692 D38 1.16875 0.00015 0.00000 0.02254 0.02349 1.19224 D39 -3.05318 0.00091 0.00000 0.05479 0.05500 -2.99818 D40 2.19192 0.00424 0.00000 0.06980 0.07078 2.26271 D41 0.63542 0.00011 0.00000 0.02174 0.02261 0.65803 D42 2.05558 0.00043 0.00000 -0.05340 -0.05354 2.00203 D43 -0.18645 0.00069 0.00000 -0.04019 -0.04108 -0.22753 D44 -2.37328 0.00188 0.00000 -0.01006 -0.01062 -2.38390 D45 1.66788 0.00214 0.00000 0.00315 0.00185 1.66973 D46 -1.62382 0.00006 0.00000 -0.00653 -0.00700 -1.63081 D47 2.41734 0.00032 0.00000 0.00669 0.00547 2.42281 D48 0.55300 0.00401 0.00000 0.04955 0.04904 0.60204 D49 -1.07117 0.00064 0.00000 -0.04007 -0.03952 -1.11070 D50 2.07756 -0.00110 0.00000 0.02000 0.02114 2.09869 D51 -0.08643 0.00330 0.00000 0.00873 0.00881 -0.07762 D52 -2.71471 -0.00172 0.00000 -0.02047 -0.02084 -2.73555 D53 -1.00550 -0.00050 0.00000 0.02118 0.02287 -0.98263 D54 3.11369 0.00390 0.00000 0.00990 0.01055 3.12424 D55 0.48541 -0.00112 0.00000 -0.01930 -0.01911 0.46631 D56 -0.34416 -0.00028 0.00000 0.04277 0.04379 -0.30037 D57 -1.09349 -0.00046 0.00000 0.02539 0.02605 -1.06743 D58 2.02911 -0.00152 0.00000 0.00786 0.00796 2.03707 D59 0.74265 0.00057 0.00000 0.04195 0.04231 0.78496 D60 -0.00668 0.00040 0.00000 0.02457 0.02457 0.01790 D61 3.11592 -0.00066 0.00000 0.00704 0.00648 3.12240 D62 -2.34065 0.00116 0.00000 0.04325 0.04413 -2.29652 D63 -3.08998 0.00099 0.00000 0.02586 0.02639 -3.06358 D64 0.03262 -0.00007 0.00000 0.00834 0.00830 0.04092 D65 1.54939 0.00067 0.00000 -0.00400 -0.00517 1.54423 D66 -2.83047 -0.00419 0.00000 -0.06725 -0.06691 -2.89738 D67 -0.46226 0.00065 0.00000 0.00547 0.00567 -0.45660 D68 -1.57226 0.00179 0.00000 0.01436 0.01371 -1.55855 D69 0.33106 -0.00307 0.00000 -0.04889 -0.04803 0.28303 D70 2.69927 0.00177 0.00000 0.02383 0.02455 2.72381 Item Value Threshold Converged? Maximum Force 0.005254 0.000450 NO RMS Force 0.001794 0.000300 NO Maximum Displacement 0.157343 0.001800 NO RMS Displacement 0.030081 0.001200 NO Predicted change in Energy=-7.328562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474440 1.078802 0.846268 2 6 0 -0.252710 0.863504 0.242369 3 1 0 -2.057874 0.255691 1.305975 4 1 0 -2.103098 1.913735 0.508531 5 1 0 0.023604 1.485765 -0.624288 6 1 0 0.182749 -0.142492 0.162478 7 6 0 -0.469802 3.331113 2.051779 8 6 0 -1.270642 2.375927 2.623792 9 1 0 -0.831869 4.368995 1.981539 10 1 0 -2.239181 2.608697 3.084961 11 1 0 -0.852689 1.451681 3.057926 12 6 0 0.775672 3.000585 1.487634 13 6 0 1.186498 1.696582 1.491528 14 1 0 1.365767 3.805654 1.026932 15 1 0 2.190842 1.305774 1.291915 16 1 0 0.781180 1.041692 2.285305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379736 0.000000 3 H 1.108710 2.181585 0.000000 4 H 1.098359 2.144240 1.840401 0.000000 5 H 2.138292 1.102113 3.093793 2.447305 0.000000 6 H 2.169194 1.099107 2.546866 3.094014 1.815365 7 C 2.745079 3.067603 3.540680 2.656733 3.287871 8 C 2.209900 2.999131 2.617590 2.319684 3.607975 9 H 3.539365 3.955831 4.344968 3.132743 3.979344 10 H 2.817296 3.882280 2.955385 2.671981 4.487728 11 H 2.327454 2.938246 2.439712 2.876879 3.785201 12 C 3.027805 2.678688 3.949231 3.229118 2.705642 13 C 2.806885 2.079841 3.554793 3.440187 2.423519 14 H 3.941464 3.448370 4.939779 3.985112 3.147985 15 H 3.699244 2.695940 4.376581 4.406953 2.898473 16 H 2.675823 2.296577 3.104370 3.498064 3.039219 6 7 8 9 10 6 H 0.000000 7 C 4.007645 0.000000 8 C 3.809573 1.371468 0.000000 9 H 4.969099 1.101465 2.139469 0.000000 10 H 4.687824 2.172568 1.097692 2.509325 0.000000 11 H 3.463689 2.165917 1.103353 3.109624 1.806039 12 C 3.462157 1.406668 2.422489 2.168104 3.434293 13 C 2.481146 2.393513 2.789457 3.384628 3.886677 14 H 4.211255 2.155183 3.397753 2.461347 4.320166 15 H 2.721312 3.429055 3.860181 4.358404 4.953557 16 H 2.503359 2.619340 2.470776 3.710141 3.495360 11 12 13 14 15 11 H 0.000000 12 C 2.741620 0.000000 13 C 2.582995 1.367193 0.000000 14 H 3.819381 1.099361 2.167065 0.000000 15 H 3.521813 2.216618 1.096030 2.645820 0.000000 16 H 1.853258 2.115082 1.106004 3.092690 1.744623 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248429 -1.027569 -0.210096 2 6 0 1.606245 0.303085 -0.280805 3 1 0 1.736531 -1.732605 0.492698 4 1 0 0.838832 -1.523743 -1.100283 5 1 0 1.551072 0.812403 -1.256615 6 1 0 2.415739 0.717066 0.336750 7 6 0 -1.398613 -0.311631 -0.336834 8 6 0 -0.837886 -1.259305 0.480737 9 1 0 -2.159031 -0.614792 -1.073775 10 1 0 -1.162306 -2.307941 0.487155 11 1 0 -0.382459 -0.994006 1.450061 12 6 0 -0.972247 1.028472 -0.304423 13 6 0 0.036382 1.388818 0.545302 14 1 0 -1.445931 1.739709 -0.996059 15 1 0 0.337745 2.399573 0.843356 16 1 0 0.175940 0.773123 1.453426 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4635795 3.7625115 2.4534608 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1662867917 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.126259214531 A.U. after 13 cycles Convg = 0.9683D-08 -V/T = 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009376568 -0.005551336 -0.010673222 2 6 -0.009600506 -0.002893544 -0.010958685 3 1 0.009455714 0.006384307 0.004613278 4 1 -0.001365999 0.001243910 -0.001569058 5 1 0.002883209 0.004504901 0.002663874 6 1 0.002533768 -0.000485498 0.008939218 7 6 -0.003542563 0.003448631 0.002717363 8 6 0.004527494 -0.004862594 0.013342335 9 1 0.000035122 -0.000060308 -0.003048171 10 1 -0.003879087 0.002477843 -0.009009497 11 1 -0.000328866 -0.000613433 -0.000720369 12 6 0.001838364 0.012880178 0.001868534 13 6 0.008468429 -0.017615047 0.022445679 14 1 0.000231063 -0.001539722 -0.003486365 15 1 0.000702975 0.007788166 -0.018957696 16 1 -0.002582548 -0.005106454 0.001832779 ------------------------------------------------------------------- Cartesian Forces: Max 0.022445679 RMS 0.007401213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008318563 RMS 0.001824286 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05003 -0.00210 -0.00065 0.00096 0.00233 Eigenvalues --- 0.00292 0.00315 0.00597 0.00870 0.00904 Eigenvalues --- 0.01023 0.01122 0.01217 0.01385 0.01456 Eigenvalues --- 0.01620 0.01730 0.01841 0.01975 0.02121 Eigenvalues --- 0.02329 0.03007 0.03267 0.03665 0.05055 Eigenvalues --- 0.05435 0.06801 0.07758 0.13998 0.22761 Eigenvalues --- 0.24681 0.26728 0.29146 0.31476 0.35132 Eigenvalues --- 0.35451 0.35973 0.37190 0.51504 0.53727 Eigenvalues --- 0.58480 0.61418 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R8 R11 1 0.37173 0.31468 0.23371 0.19493 0.19209 D67 D55 A40 A42 A25 1 0.18187 -0.16861 -0.15453 -0.15250 -0.14866 RFO step: Lambda0=2.040878822D-04 Lambda=-1.59198879D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.04240953 RMS(Int)= 0.00231647 Iteration 2 RMS(Cart)= 0.00184733 RMS(Int)= 0.00086715 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00086711 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60732 -0.00246 0.00000 0.00384 0.00416 2.61148 R2 2.09516 -0.00576 0.00000 -0.04255 -0.04238 2.05278 R3 2.07560 0.00109 0.00000 0.00549 0.00615 2.08174 R4 5.18745 0.00156 0.00000 0.01751 0.01658 5.20403 R5 4.17611 0.00161 0.00000 -0.02185 -0.02247 4.15364 R6 4.39825 0.00102 0.00000 0.00858 0.00811 4.40636 R7 5.72172 0.00212 0.00000 0.04171 0.04024 5.76196 R8 5.30424 0.00284 0.00000 0.02318 0.02310 5.32734 R9 2.08269 0.00136 0.00000 0.00627 0.00613 2.08882 R10 2.07701 0.00080 0.00000 -0.00106 -0.00106 2.07595 R11 5.06199 0.00229 0.00000 -0.03133 -0.03211 5.02988 R12 3.93033 0.00045 0.00000 -0.02465 -0.02432 3.90601 R13 4.33990 0.00035 0.00000 0.02312 0.02366 4.36356 R14 4.94653 -0.00339 0.00000 -0.00387 -0.00326 4.94327 R15 5.02050 -0.00008 0.00000 0.08233 0.08274 5.10324 R16 4.38357 0.00068 0.00000 -0.03262 -0.03225 4.35132 R17 4.57979 -0.00149 0.00000 0.00626 0.00728 4.58707 R18 2.59170 0.00196 0.00000 0.01306 0.01377 2.60547 R19 2.08147 0.00013 0.00000 -0.00037 -0.00037 2.08109 R20 2.65822 0.00381 0.00000 0.00789 0.00768 2.66589 R21 2.07434 0.00016 0.00000 -0.00090 -0.00090 2.07344 R22 2.08503 0.00072 0.00000 0.00146 0.00254 2.08757 R23 2.58362 0.00832 0.00000 0.03274 0.03354 2.61716 R24 2.07749 0.00046 0.00000 0.00072 0.00072 2.07821 R25 2.07120 0.00132 0.00000 -0.00057 -0.00057 2.07063 R26 2.09005 0.00390 0.00000 0.02826 0.02799 2.11803 A1 2.13128 -0.00178 0.00000 -0.00677 -0.00739 2.12389 A2 2.08386 0.00142 0.00000 0.00840 0.00881 2.09267 A3 1.56698 0.00073 0.00000 -0.03031 -0.03071 1.53626 A4 1.94119 0.00036 0.00000 -0.00614 -0.00746 1.93374 A5 1.77662 0.00004 0.00000 0.03361 0.03298 1.80960 A6 1.97214 0.00115 0.00000 -0.00579 -0.00550 1.96664 A7 2.23907 -0.00070 0.00000 0.01935 0.01907 2.25814 A8 1.43590 -0.00165 0.00000 -0.01311 -0.01124 1.42466 A9 2.45664 -0.00098 0.00000 -0.02160 -0.02250 2.43414 A10 2.17359 -0.00221 0.00000 -0.03820 -0.03856 2.13503 A11 1.90002 -0.00061 0.00000 -0.01809 -0.01970 1.88032 A12 1.57880 -0.00031 0.00000 0.05263 0.05236 1.63115 A13 2.03307 0.00108 0.00000 0.05562 0.05550 2.08857 A14 0.86778 0.00060 0.00000 0.00481 0.00532 0.87310 A15 0.89119 0.00180 0.00000 0.00790 0.00804 0.89923 A16 0.91289 0.00068 0.00000 -0.00010 0.00027 0.91316 A17 1.15762 0.00143 0.00000 0.01817 0.01866 1.17629 A18 1.04547 0.00095 0.00000 0.00987 0.01058 1.05605 A19 1.03915 0.00111 0.00000 0.03166 0.03263 1.07178 A20 2.06927 -0.00042 0.00000 -0.01798 -0.01792 2.05134 A21 2.12405 0.00013 0.00000 0.00448 0.00476 2.12882 A22 1.56797 0.00175 0.00000 0.00968 0.00963 1.57760 A23 1.93937 0.00134 0.00000 0.03426 0.03370 1.97307 A24 1.38865 -0.00178 0.00000 -0.01350 -0.01302 1.37563 A25 2.14461 -0.00050 0.00000 0.01846 0.01846 2.16306 A26 2.22927 -0.00092 0.00000 -0.06041 -0.06051 2.16876 A27 1.70734 -0.00281 0.00000 -0.07168 -0.07213 1.63520 A28 1.52810 -0.00328 0.00000 -0.06519 -0.06515 1.46295 A29 0.86549 0.00209 0.00000 0.01911 0.01915 0.88464 A30 2.24570 -0.00091 0.00000 -0.02417 -0.02427 2.22143 A31 1.83753 -0.00105 0.00000 -0.02276 -0.02162 1.81591 A32 1.75789 -0.00019 0.00000 0.03002 0.02888 1.78677 A33 2.08394 0.00041 0.00000 0.00498 0.00419 2.08813 A34 2.11839 -0.00039 0.00000 0.00542 0.00564 2.12403 A35 2.07931 -0.00007 0.00000 -0.01262 -0.01288 2.06643 A36 1.96170 -0.00254 0.00000 -0.07843 -0.07942 1.88228 A37 0.75482 -0.00024 0.00000 -0.00664 -0.00652 0.74829 A38 2.12913 -0.00140 0.00000 0.00083 -0.00087 2.12826 A39 1.68898 -0.00052 0.00000 -0.02625 -0.02572 1.66326 A40 1.19556 -0.00057 0.00000 -0.01382 -0.01223 1.18333 A41 1.67972 -0.00349 0.00000 -0.12569 -0.12564 1.55408 A42 1.90480 -0.00026 0.00000 0.00771 0.00526 1.91006 A43 2.14452 -0.00148 0.00000 -0.02214 -0.02415 2.12037 A44 2.12507 0.00119 0.00000 0.01751 0.01761 2.14268 A45 1.92470 0.00211 0.00000 0.03179 0.03168 1.95638 A46 2.45740 -0.00116 0.00000 -0.01058 -0.01124 2.44616 A47 1.60479 -0.00082 0.00000 -0.01267 -0.01323 1.59155 A48 2.20868 -0.00028 0.00000 -0.02781 -0.02803 2.18065 A49 2.08177 0.00000 0.00000 0.01517 0.01501 2.09678 A50 2.06150 0.00036 0.00000 0.00454 0.00439 2.06588 A51 2.13929 -0.00042 0.00000 -0.02160 -0.02275 2.11654 A52 0.83020 -0.00062 0.00000 -0.00606 -0.00609 0.82411 A53 2.41637 -0.00141 0.00000 -0.05469 -0.05563 2.36074 A54 1.25271 0.00000 0.00000 0.00947 0.00963 1.26234 A55 1.96263 -0.00095 0.00000 -0.05770 -0.05811 1.90452 A56 1.50705 -0.00158 0.00000 -0.03236 -0.03231 1.47473 A57 1.82315 -0.00193 0.00000 -0.06022 -0.06128 1.76187 A58 1.98146 -0.00035 0.00000 0.01707 0.01666 1.99812 A59 2.23308 0.00063 0.00000 -0.00859 -0.01387 2.21921 A60 2.04506 -0.00036 0.00000 0.01364 0.01327 2.05833 A61 1.82905 0.00210 0.00000 0.04186 0.04432 1.87337 D1 2.56339 0.00260 0.00000 0.03170 0.03212 2.59551 D2 0.03416 0.00023 0.00000 -0.01764 -0.01763 0.01652 D3 -1.48470 0.00301 0.00000 0.05319 0.05338 -1.43132 D4 -0.08958 0.00037 0.00000 0.04307 0.04314 -0.04643 D5 -2.61881 -0.00200 0.00000 -0.00627 -0.00661 -2.62542 D6 2.14552 0.00078 0.00000 0.06456 0.06440 2.20992 D7 -1.33188 0.00114 0.00000 0.02573 0.02572 -1.30616 D8 2.42207 -0.00123 0.00000 -0.02361 -0.02404 2.39803 D9 0.90321 0.00155 0.00000 0.04722 0.04697 0.95019 D10 -1.69930 0.00026 0.00000 0.05263 0.05294 -1.64636 D11 2.05465 -0.00210 0.00000 0.00329 0.00318 2.05784 D12 0.53580 0.00068 0.00000 0.07412 0.07420 0.60999 D13 -2.18018 0.00031 0.00000 0.03563 0.03746 -2.14272 D14 1.57378 -0.00205 0.00000 -0.01371 -0.01230 1.56148 D15 0.05492 0.00073 0.00000 0.05712 0.05872 0.11364 D16 2.12755 0.00021 0.00000 -0.07450 -0.07365 2.05390 D17 -1.84485 -0.00211 0.00000 -0.10286 -0.10383 -1.94868 D18 -2.31028 -0.00053 0.00000 -0.00414 -0.00362 -2.31390 D19 2.57251 -0.00047 0.00000 -0.04187 -0.04225 2.53026 D20 3.08224 -0.00156 0.00000 -0.13153 -0.13015 2.95209 D21 2.71201 -0.00301 0.00000 -0.06353 -0.06305 2.64895 D22 -3.10509 -0.00193 0.00000 -0.07505 -0.07495 3.10314 D23 3.11751 -0.00178 0.00000 -0.09853 -0.09710 3.02041 D24 -0.91678 -0.00109 0.00000 -0.04779 -0.04763 -0.96442 D25 -2.29561 -0.00072 0.00000 0.00361 0.00361 -2.29200 D26 -2.86559 -0.00035 0.00000 0.00834 0.00843 -2.85716 D27 2.35047 -0.00010 0.00000 0.02105 0.02156 2.37204 D28 1.32817 0.00306 0.00000 0.07573 0.07503 1.40321 D29 -0.27651 -0.00058 0.00000 -0.01505 -0.01415 -0.29066 D30 -1.30104 0.00037 0.00000 0.04822 0.04853 -1.25251 D31 -2.32334 0.00352 0.00000 0.10291 0.10200 -2.22134 D32 2.35517 -0.00012 0.00000 0.01212 0.01281 2.36798 D33 -1.93841 0.00094 0.00000 0.07214 0.07172 -1.86669 D34 -2.96071 0.00409 0.00000 0.12682 0.12519 -2.83552 D35 1.71779 0.00046 0.00000 0.03603 0.03600 1.75380 D36 -2.46397 0.00081 0.00000 0.08365 0.08333 -2.38064 D37 2.79692 0.00397 0.00000 0.13833 0.13680 2.93371 D38 1.19224 0.00033 0.00000 0.04754 0.04761 1.23984 D39 -2.99818 0.00121 0.00000 0.08650 0.08596 -2.91221 D40 2.26271 0.00437 0.00000 0.14118 0.13943 2.40214 D41 0.65803 0.00073 0.00000 0.05040 0.05025 0.70827 D42 2.00203 0.00080 0.00000 -0.07857 -0.07819 1.92385 D43 -0.22753 0.00125 0.00000 -0.05552 -0.05572 -0.28325 D44 -2.38390 0.00109 0.00000 -0.04946 -0.04897 -2.43287 D45 1.66973 0.00155 0.00000 -0.02640 -0.02650 1.64322 D46 -1.63081 -0.00072 0.00000 -0.04356 -0.04393 -1.67474 D47 2.42281 -0.00026 0.00000 -0.02050 -0.02147 2.40135 D48 0.60204 0.00282 0.00000 0.04856 0.04919 0.65123 D49 -1.11070 0.00003 0.00000 -0.05565 -0.05520 -1.16589 D50 2.09869 -0.00109 0.00000 -0.00276 -0.00373 2.09496 D51 -0.07762 0.00328 0.00000 0.06746 0.06723 -0.01039 D52 -2.73555 -0.00194 0.00000 -0.01057 -0.01048 -2.74604 D53 -0.98263 0.00014 0.00000 0.04080 0.04056 -0.94207 D54 3.12424 0.00451 0.00000 0.11102 0.11152 -3.04743 D55 0.46631 -0.00070 0.00000 0.03298 0.03380 0.50011 D56 -0.30037 -0.00067 0.00000 0.04373 0.04372 -0.25665 D57 -1.06743 0.00001 0.00000 0.05758 0.05831 -1.00912 D58 2.03707 -0.00146 0.00000 0.00128 0.00090 2.03798 D59 0.78496 -0.00043 0.00000 0.01382 0.01325 0.79821 D60 0.01790 0.00025 0.00000 0.02767 0.02783 0.04573 D61 3.12240 -0.00121 0.00000 -0.02863 -0.02957 3.09283 D62 -2.29652 0.00079 0.00000 0.05667 0.05643 -2.24009 D63 -3.06358 0.00146 0.00000 0.07052 0.07102 -2.99256 D64 0.04092 0.00000 0.00000 0.01422 0.01361 0.05454 D65 1.54423 -0.00069 0.00000 -0.04552 -0.04661 1.49761 D66 -2.89738 -0.00430 0.00000 -0.14932 -0.15025 -3.04764 D67 -0.45660 0.00062 0.00000 -0.04984 -0.05022 -0.50682 D68 -1.55855 0.00083 0.00000 0.01278 0.01185 -1.54669 D69 0.28303 -0.00279 0.00000 -0.09102 -0.09179 0.19124 D70 2.72381 0.00213 0.00000 0.00846 0.00825 2.73206 Item Value Threshold Converged? Maximum Force 0.008319 0.000450 NO RMS Force 0.001824 0.000300 NO Maximum Displacement 0.229790 0.001800 NO RMS Displacement 0.042514 0.001200 NO Predicted change in Energy=-8.676524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476024 1.063663 0.878184 2 6 0 -0.254372 0.899715 0.253333 3 1 0 -2.002645 0.227845 1.329945 4 1 0 -2.154995 1.868355 0.554121 5 1 0 -0.020234 1.569057 -0.594589 6 1 0 0.230323 -0.082786 0.172271 7 6 0 -0.458904 3.333029 2.061043 8 6 0 -1.288490 2.386335 2.623641 9 1 0 -0.817155 4.367111 1.938085 10 1 0 -2.300405 2.640304 2.963361 11 1 0 -0.907687 1.466976 3.103352 12 6 0 0.798442 2.989912 1.521124 13 6 0 1.207300 1.666914 1.497231 14 1 0 1.395580 3.780621 1.044017 15 1 0 2.183956 1.281688 1.183598 16 1 0 0.819320 0.982965 2.295925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381938 0.000000 3 H 1.086282 2.160315 0.000000 4 H 1.101612 2.154323 1.821095 0.000000 5 H 2.131621 1.105355 3.071259 2.442604 0.000000 6 H 2.173541 1.098548 2.534333 3.105238 1.838325 7 C 2.753854 3.038201 3.543981 2.700520 3.218137 8 C 2.198011 2.982918 2.615864 2.302618 3.554352 9 H 3.531327 3.895889 4.348419 3.154197 3.857282 10 H 2.741051 3.815777 2.928594 2.534065 4.359559 11 H 2.331746 2.978459 2.424737 2.866263 3.804308 12 C 3.049099 2.661698 3.938483 3.303903 2.676808 13 C 2.819107 2.066970 3.521740 3.497866 2.427371 14 H 3.956700 3.412791 4.924622 4.062431 3.095250 15 H 3.679167 2.637563 4.319679 4.423451 2.846574 16 H 2.699094 2.309096 3.076818 3.558701 3.066500 6 7 8 9 10 6 H 0.000000 7 C 3.963620 0.000000 8 C 3.796388 1.378753 0.000000 9 H 4.900703 1.101267 2.148400 0.000000 10 H 4.648654 2.164526 1.097215 2.496615 0.000000 11 H 3.505434 2.184026 1.104696 3.126792 1.826460 12 C 3.403474 1.410731 2.436213 2.163489 3.435858 13 C 2.402385 2.422821 2.831137 3.403504 3.924413 14 H 4.128399 2.161895 3.412254 2.457544 4.317929 15 H 2.588678 3.458702 3.918144 4.369869 5.012273 16 H 2.447988 2.685484 2.553372 3.776049 3.595125 11 12 13 14 15 11 H 0.000000 12 C 2.780945 0.000000 13 C 2.663226 1.384941 0.000000 14 H 3.859904 1.099739 2.169934 0.000000 15 H 3.643905 2.225220 1.095728 2.624060 0.000000 16 H 1.966917 2.151415 1.120814 3.118690 1.785703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249578 -1.037467 -0.185092 2 6 0 1.573383 0.299620 -0.315865 3 1 0 1.751541 -1.678485 0.534031 4 1 0 0.858831 -1.595114 -1.051058 5 1 0 1.466840 0.755598 -1.317135 6 1 0 2.361059 0.769225 0.288985 7 6 0 -1.402909 -0.310522 -0.324997 8 6 0 -0.832404 -1.274907 0.478400 9 1 0 -2.135589 -0.604826 -1.092690 10 1 0 -1.098348 -2.334716 0.378602 11 1 0 -0.395615 -1.047495 1.467264 12 6 0 -0.984198 1.035829 -0.278298 13 6 0 0.060651 1.410738 0.549829 14 1 0 -1.444222 1.750581 -0.976105 15 1 0 0.424259 2.427184 0.737568 16 1 0 0.226636 0.818300 1.486680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3898624 3.8077990 2.4458525 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0268994578 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.120221534489 A.U. after 14 cycles Convg = 0.3456D-08 -V/T = 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003524602 0.007144967 -0.013545930 2 6 -0.005059134 0.001681037 -0.008615215 3 1 0.001519303 -0.004949603 0.011311811 4 1 0.000381617 0.000158843 -0.002682723 5 1 0.003023893 0.000816632 0.003052378 6 1 0.000492502 -0.001165937 0.005051943 7 6 0.005068013 -0.005744963 0.000614870 8 6 0.006514078 -0.003555810 0.003918884 9 1 -0.000091436 -0.000291283 -0.001350878 10 1 -0.001840723 0.001387255 -0.004856713 11 1 0.001093554 0.002615287 -0.001100043 12 6 -0.001494784 -0.003354537 0.004404191 13 6 -0.006608406 -0.005999160 0.022974279 14 1 -0.000293251 -0.001245480 -0.002045264 15 1 -0.000640866 0.008410759 -0.012575829 16 1 0.001460242 0.004091992 -0.004555762 ------------------------------------------------------------------- Cartesian Forces: Max 0.022974279 RMS 0.005849993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006598201 RMS 0.001592389 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04990 -0.00242 -0.00075 0.00087 0.00131 Eigenvalues --- 0.00300 0.00496 0.00687 0.00870 0.00926 Eigenvalues --- 0.01093 0.01177 0.01211 0.01355 0.01502 Eigenvalues --- 0.01605 0.01711 0.01845 0.01964 0.02279 Eigenvalues --- 0.02467 0.02934 0.03183 0.03692 0.05004 Eigenvalues --- 0.05393 0.06786 0.07713 0.14348 0.22765 Eigenvalues --- 0.25150 0.26747 0.29145 0.31471 0.35132 Eigenvalues --- 0.35442 0.35968 0.37155 0.51708 0.53735 Eigenvalues --- 0.58080 0.61607 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R8 R11 1 0.37408 0.31391 0.23439 0.19807 0.19550 D67 D55 A42 A40 A25 1 0.18501 -0.17064 -0.15684 -0.14941 -0.14892 RFO step: Lambda0=2.294362991D-05 Lambda=-1.25714005D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.02549826 RMS(Int)= 0.00143350 Iteration 2 RMS(Cart)= 0.00091478 RMS(Int)= 0.00069301 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00069301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 -0.00172 0.00000 -0.00657 -0.00659 2.60489 R2 2.05278 0.00659 0.00000 0.03206 0.03321 2.08599 R3 2.08174 -0.00106 0.00000 -0.00778 -0.00796 2.07378 R4 5.20403 -0.00143 0.00000 0.00514 0.00535 5.20937 R5 4.15364 -0.00163 0.00000 -0.03609 -0.03579 4.11785 R6 4.40636 0.00001 0.00000 0.03619 0.03681 4.44317 R7 5.76196 -0.00046 0.00000 0.03381 0.03367 5.79563 R8 5.32734 -0.00166 0.00000 0.01781 0.01842 5.34576 R9 2.08882 -0.00127 0.00000 -0.00721 -0.00708 2.08174 R10 2.07595 0.00089 0.00000 0.00240 0.00240 2.07836 R11 5.02988 -0.00107 0.00000 0.01917 0.01886 5.04874 R12 3.90601 0.00143 0.00000 0.03670 0.03696 3.94296 R13 4.36356 -0.00057 0.00000 0.03129 0.03141 4.39497 R14 4.94327 0.00093 0.00000 -0.10003 -0.10199 4.84128 R15 5.10324 0.00119 0.00000 0.09207 0.09194 5.19518 R16 4.35132 0.00070 0.00000 0.02166 0.02238 4.37369 R17 4.58707 -0.00021 0.00000 0.02737 0.02728 4.61434 R18 2.60547 -0.00219 0.00000 -0.00494 -0.00535 2.60011 R19 2.08109 -0.00009 0.00000 0.00037 0.00037 2.08147 R20 2.66589 -0.00573 0.00000 -0.02241 -0.02303 2.64286 R21 2.07344 0.00051 0.00000 0.00171 0.00171 2.07515 R22 2.08757 -0.00230 0.00000 -0.00917 -0.00906 2.07852 R23 2.61716 -0.00660 0.00000 -0.01772 -0.01774 2.59942 R24 2.07821 -0.00017 0.00000 0.00048 0.00048 2.07869 R25 2.07063 0.00007 0.00000 0.00089 0.00089 2.07152 R26 2.11803 -0.00502 0.00000 -0.02808 -0.02797 2.09006 A1 2.12389 -0.00035 0.00000 -0.01279 -0.01405 2.10984 A2 2.09267 -0.00072 0.00000 0.00562 0.00534 2.09801 A3 1.53626 -0.00137 0.00000 -0.01339 -0.01385 1.52241 A4 1.93374 -0.00153 0.00000 -0.00998 -0.01084 1.92290 A5 1.80960 -0.00110 0.00000 -0.00334 -0.00341 1.80619 A6 1.96664 0.00184 0.00000 0.02810 0.02850 1.99514 A7 2.25814 -0.00134 0.00000 -0.05959 -0.06161 2.19653 A8 1.42466 -0.00106 0.00000 -0.06606 -0.06619 1.35847 A9 2.43414 -0.00278 0.00000 -0.09575 -0.09585 2.33829 A10 2.13503 -0.00211 0.00000 -0.08673 -0.08711 2.04792 A11 1.88032 0.00080 0.00000 0.02033 0.02017 1.90049 A12 1.63115 0.00053 0.00000 0.04665 0.04661 1.67777 A13 2.08857 -0.00056 0.00000 0.04051 0.04053 2.12910 A14 0.87310 -0.00087 0.00000 -0.00926 -0.00928 0.86381 A15 0.89923 -0.00224 0.00000 -0.01022 -0.01034 0.88889 A16 0.91316 -0.00138 0.00000 -0.01244 -0.01288 0.90028 A17 1.17629 -0.00247 0.00000 -0.01365 -0.01412 1.16217 A18 1.05605 -0.00151 0.00000 -0.01930 -0.01917 1.03689 A19 1.07178 -0.00207 0.00000 -0.01719 -0.01693 1.05485 A20 2.05134 0.00113 0.00000 0.00726 0.00721 2.05856 A21 2.12882 -0.00078 0.00000 0.00669 0.00671 2.13553 A22 1.57760 -0.00017 0.00000 -0.00185 -0.00154 1.57606 A23 1.97307 0.00050 0.00000 -0.00505 -0.00522 1.96786 A24 1.37563 0.00002 0.00000 -0.00544 -0.00562 1.37000 A25 2.16306 -0.00167 0.00000 -0.01216 -0.01229 2.15077 A26 2.16876 -0.00160 0.00000 -0.01953 -0.01951 2.14925 A27 1.63520 -0.00013 0.00000 -0.01125 -0.01118 1.62403 A28 1.46295 -0.00015 0.00000 -0.00140 -0.00154 1.46141 A29 0.88464 -0.00189 0.00000 -0.01046 -0.01030 0.87434 A30 2.22143 -0.00126 0.00000 -0.02569 -0.02593 2.19550 A31 1.81591 -0.00110 0.00000 -0.02061 -0.02042 1.79548 A32 1.78677 0.00119 0.00000 0.02261 0.02232 1.80909 A33 2.08813 -0.00048 0.00000 -0.00217 -0.00172 2.08641 A34 2.12403 0.00053 0.00000 -0.00663 -0.00686 2.11717 A35 2.06643 -0.00005 0.00000 0.00715 0.00675 2.07318 A36 1.88228 -0.00202 0.00000 -0.06010 -0.06113 1.82115 A37 0.74829 0.00143 0.00000 0.02321 0.02338 0.77167 A38 2.12826 0.00187 0.00000 0.03397 0.03314 2.16140 A39 1.66326 -0.00141 0.00000 -0.03343 -0.03185 1.63142 A40 1.18333 -0.00037 0.00000 0.00213 0.00176 1.18509 A41 1.55408 -0.00224 0.00000 -0.07550 -0.07586 1.47822 A42 1.91006 0.00093 0.00000 0.02994 0.02982 1.93988 A43 2.12037 -0.00062 0.00000 -0.00797 -0.00818 2.11219 A44 2.14268 -0.00055 0.00000 -0.01344 -0.01316 2.12952 A45 1.95638 0.00129 0.00000 0.02322 0.02331 1.97969 A46 2.44616 -0.00067 0.00000 -0.00411 -0.00438 2.44178 A47 1.59155 -0.00065 0.00000 -0.01544 -0.01566 1.57589 A48 2.18065 -0.00075 0.00000 -0.01316 -0.01334 2.16732 A49 2.09678 -0.00098 0.00000 -0.00258 -0.00245 2.09433 A50 2.06588 0.00044 0.00000 0.00841 0.00838 2.07427 A51 2.11654 0.00049 0.00000 -0.00799 -0.00841 2.10813 A52 0.82411 -0.00006 0.00000 -0.00435 -0.00441 0.81971 A53 2.36074 -0.00105 0.00000 -0.05157 -0.05222 2.30852 A54 1.26234 0.00012 0.00000 0.00273 0.00283 1.26517 A55 1.90452 -0.00133 0.00000 -0.05527 -0.05558 1.84894 A56 1.47473 0.00077 0.00000 -0.00465 -0.00491 1.46982 A57 1.76187 -0.00206 0.00000 -0.06066 -0.06146 1.70041 A58 1.99812 -0.00002 0.00000 0.00132 0.00128 1.99940 A59 2.21921 -0.00235 0.00000 -0.01397 -0.01731 2.20189 A60 2.05833 0.00112 0.00000 0.01236 0.01268 2.07100 A61 1.87337 0.00166 0.00000 0.03409 0.03524 1.90861 D1 2.59551 0.00308 0.00000 0.11498 0.11466 2.71017 D2 0.01652 0.00120 0.00000 0.09890 0.09857 0.11510 D3 -1.43132 0.00143 0.00000 0.10218 0.10185 -1.32947 D4 -0.04643 0.00078 0.00000 0.05829 0.05830 0.01187 D5 -2.62542 -0.00110 0.00000 0.04220 0.04221 -2.58320 D6 2.20992 -0.00087 0.00000 0.04549 0.04550 2.25542 D7 -1.30616 -0.00007 0.00000 0.01719 0.01720 -1.28896 D8 2.39803 -0.00194 0.00000 0.00111 0.00112 2.39915 D9 0.95019 -0.00172 0.00000 0.00439 0.00440 0.95459 D10 -1.64636 0.00042 0.00000 0.02709 0.02710 -1.61926 D11 2.05784 -0.00146 0.00000 0.01101 0.01101 2.06885 D12 0.60999 -0.00123 0.00000 0.01429 0.01430 0.62429 D13 -2.14272 0.00106 0.00000 0.03095 0.03121 -2.11151 D14 1.56148 -0.00081 0.00000 0.01487 0.01513 1.57661 D15 0.11364 -0.00059 0.00000 0.01816 0.01841 0.13205 D16 2.05390 -0.00006 0.00000 -0.01845 -0.01960 2.03429 D17 -1.94868 -0.00288 0.00000 -0.09044 -0.08709 -2.03577 D18 -2.31390 -0.00001 0.00000 -0.00773 -0.00825 -2.32215 D19 2.53026 0.00078 0.00000 0.00370 0.00272 2.53297 D20 2.95209 -0.00191 0.00000 -0.04518 -0.04485 2.90724 D21 2.64895 -0.00144 0.00000 -0.01956 -0.01927 2.62968 D22 3.10314 -0.00175 0.00000 -0.02358 -0.02313 3.08001 D23 3.02041 -0.00132 0.00000 -0.03911 -0.03697 2.98344 D24 -0.96442 -0.00008 0.00000 -0.01750 -0.01813 -0.98255 D25 -2.29200 -0.00093 0.00000 -0.01331 -0.01371 -2.30571 D26 -2.85716 -0.00089 0.00000 -0.01653 -0.01642 -2.87357 D27 2.37204 0.00119 0.00000 0.05666 0.05473 2.42676 D28 1.40321 0.00414 0.00000 0.11098 0.10837 1.51157 D29 -0.29066 0.00144 0.00000 0.04931 0.04755 -0.24311 D30 -1.25251 -0.00035 0.00000 0.02085 0.02077 -1.23174 D31 -2.22134 0.00260 0.00000 0.07517 0.07441 -2.14693 D32 2.36798 -0.00011 0.00000 0.01350 0.01359 2.38157 D33 -1.86669 -0.00004 0.00000 0.02465 0.02506 -1.84162 D34 -2.83552 0.00290 0.00000 0.07897 0.07871 -2.75681 D35 1.75380 0.00020 0.00000 0.01730 0.01789 1.77169 D36 -2.38064 -0.00044 0.00000 0.02285 0.02320 -2.35745 D37 2.93371 0.00251 0.00000 0.07716 0.07684 3.01055 D38 1.23984 -0.00019 0.00000 0.01549 0.01602 1.25587 D39 -2.91221 -0.00055 0.00000 0.02449 0.02499 -2.88722 D40 2.40214 0.00240 0.00000 0.07880 0.07863 2.48078 D41 0.70827 -0.00030 0.00000 0.01713 0.01782 0.72609 D42 1.92385 0.00041 0.00000 -0.02494 -0.02518 1.89867 D43 -0.28325 0.00080 0.00000 -0.01539 -0.01580 -0.29905 D44 -2.43287 0.00097 0.00000 -0.03543 -0.03562 -2.46849 D45 1.64322 0.00136 0.00000 -0.02587 -0.02624 1.61698 D46 -1.67474 0.00020 0.00000 -0.02069 -0.02101 -1.69575 D47 2.40135 0.00059 0.00000 -0.01114 -0.01163 2.38972 D48 0.65123 0.00271 0.00000 0.02399 0.02476 0.67599 D49 -1.16589 0.00043 0.00000 -0.00776 -0.00735 -1.17324 D50 2.09496 0.00003 0.00000 0.00373 0.00463 2.09960 D51 -0.01039 0.00094 0.00000 0.02914 0.02909 0.01871 D52 -2.74604 0.00032 0.00000 0.01849 0.01795 -2.72808 D53 -0.94207 0.00008 0.00000 0.02209 0.02323 -0.91884 D54 -3.04743 0.00099 0.00000 0.04750 0.04769 -2.99974 D55 0.50011 0.00037 0.00000 0.03685 0.03655 0.53666 D56 -0.25665 0.00034 0.00000 0.02555 0.02583 -0.23082 D57 -1.00912 -0.00036 0.00000 0.02802 0.02834 -0.98079 D58 2.03798 -0.00086 0.00000 0.00202 0.00193 2.03991 D59 0.79821 0.00082 0.00000 0.01337 0.01341 0.81161 D60 0.04573 0.00012 0.00000 0.01584 0.01591 0.06164 D61 3.09283 -0.00037 0.00000 -0.01015 -0.01049 3.08234 D62 -2.24009 0.00090 0.00000 0.03204 0.03235 -2.20774 D63 -2.99256 0.00020 0.00000 0.03451 0.03485 -2.95771 D64 0.05454 -0.00030 0.00000 0.00851 0.00845 0.06299 D65 1.49761 0.00023 0.00000 -0.02397 -0.02418 1.47343 D66 -3.04764 -0.00185 0.00000 -0.10402 -0.10435 3.13120 D67 -0.50682 -0.00032 0.00000 -0.02469 -0.02474 -0.53156 D68 -1.54669 0.00074 0.00000 0.00189 0.00181 -1.54489 D69 0.19124 -0.00133 0.00000 -0.07816 -0.07836 0.11288 D70 2.73206 0.00020 0.00000 0.00117 0.00125 2.73331 Item Value Threshold Converged? Maximum Force 0.006598 0.000450 NO RMS Force 0.001592 0.000300 NO Maximum Displacement 0.154678 0.001800 NO RMS Displacement 0.025723 0.001200 NO Predicted change in Energy=-5.444595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486110 1.066414 0.878749 2 6 0 -0.269730 0.918098 0.247447 3 1 0 -1.957540 0.219316 1.406649 4 1 0 -2.190142 1.839711 0.546132 5 1 0 -0.031876 1.602526 -0.582328 6 1 0 0.227428 -0.058033 0.149450 7 6 0 -0.445220 3.328334 2.061780 8 6 0 -1.281603 2.380421 2.604994 9 1 0 -0.811286 4.357172 1.917860 10 1 0 -2.314829 2.629125 2.881509 11 1 0 -0.895478 1.485990 3.115571 12 6 0 0.811040 2.983226 1.553223 13 6 0 1.202466 1.664871 1.523599 14 1 0 1.423408 3.763200 1.077160 15 1 0 2.155408 1.281554 1.140687 16 1 0 0.818072 0.979782 2.302162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378449 0.000000 3 H 1.103857 2.163504 0.000000 4 H 1.097398 2.150945 1.849398 0.000000 5 H 2.130014 1.101609 3.094751 2.446996 0.000000 6 H 2.175424 1.099819 2.536051 3.098940 1.833084 7 C 2.756682 3.021893 3.518849 2.749170 3.184426 8 C 2.179073 2.953016 2.561893 2.314459 3.510835 9 H 3.516281 3.861449 4.324013 3.181272 3.800854 10 H 2.672057 3.748110 2.847815 2.468341 4.273634 11 H 2.351227 2.990017 2.377573 2.898843 3.799191 12 C 3.066917 2.671678 3.914807 3.365850 2.679070 13 C 2.828856 2.086527 3.476916 3.534939 2.441806 14 H 3.972068 3.413172 4.909021 4.127898 3.088731 15 H 3.657261 2.609842 4.256222 4.421407 2.802858 16 H 2.709772 2.325719 3.014013 3.587822 3.070913 6 7 8 9 10 6 H 0.000000 7 C 3.946763 0.000000 8 C 3.775305 1.375921 0.000000 9 H 4.868289 1.101465 2.144970 0.000000 10 H 4.598699 2.157843 1.098121 2.485037 0.000000 11 H 3.527436 2.169663 1.099903 3.112119 1.837416 12 C 3.400064 1.398541 2.418419 2.156995 3.414789 13 C 2.409852 2.402418 2.802146 3.385132 3.891666 14 H 4.110090 2.156469 3.400506 2.460373 4.303048 15 H 2.548363 3.435256 3.894194 4.343350 4.982914 16 H 2.461725 2.677571 2.542072 3.769516 3.587624 11 12 13 14 15 11 H 0.000000 12 C 2.755876 0.000000 13 C 2.639648 1.375554 0.000000 14 H 3.836410 1.099996 2.156642 0.000000 15 H 3.640037 2.207532 1.096200 2.588131 0.000000 16 H 1.963195 2.138865 1.106013 3.100722 1.796819 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370162 -0.888238 -0.172990 2 6 0 1.521842 0.472803 -0.330096 3 1 0 1.896134 -1.427596 0.633822 4 1 0 1.093029 -1.515443 -1.029782 5 1 0 1.345467 0.899898 -1.330109 6 1 0 2.242560 1.056826 0.260738 7 6 0 -1.349890 -0.467934 -0.327780 8 6 0 -0.659471 -1.348624 0.472761 9 1 0 -2.018163 -0.856544 -1.112393 10 1 0 -0.750723 -2.433651 0.330430 11 1 0 -0.299018 -1.067584 1.473199 12 6 0 -1.113200 0.909049 -0.266019 13 6 0 -0.124494 1.400773 0.554236 14 1 0 -1.647086 1.571129 -0.963591 15 1 0 0.152208 2.454745 0.673537 16 1 0 0.115890 0.851238 1.483479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4306308 3.8181112 2.4623652 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2851483181 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.116343877406 A.U. after 15 cycles Convg = 0.1521D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005136723 -0.003918163 -0.003197425 2 6 -0.003738898 -0.000759449 -0.009107776 3 1 0.004242847 0.004314310 0.002638683 4 1 -0.001521498 0.000790163 -0.002147561 5 1 0.002743566 0.002059471 0.000913358 6 1 0.000297329 -0.000400876 0.006020537 7 6 -0.004343298 0.002353863 0.003530132 8 6 -0.000778169 -0.002223442 0.004337902 9 1 0.000128396 0.000217660 -0.001126391 10 1 -0.000678461 0.000702025 -0.002436514 11 1 0.000331871 -0.000434458 0.000427082 12 6 0.006634235 0.003548346 -0.002123653 13 6 0.002335472 -0.011699409 0.012163591 14 1 -0.000249394 -0.000109544 -0.001935464 15 1 0.000112936 0.007319360 -0.008547707 16 1 -0.000380211 -0.001759857 0.000591207 ------------------------------------------------------------------- Cartesian Forces: Max 0.012163591 RMS 0.004095454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005603466 RMS 0.000989645 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04972 -0.00134 -0.00118 0.00076 0.00299 Eigenvalues --- 0.00349 0.00477 0.00696 0.00862 0.01058 Eigenvalues --- 0.01104 0.01184 0.01213 0.01389 0.01537 Eigenvalues --- 0.01695 0.01781 0.01871 0.01957 0.02254 Eigenvalues --- 0.02445 0.02911 0.03134 0.03690 0.04981 Eigenvalues --- 0.05359 0.06790 0.07684 0.14501 0.22771 Eigenvalues --- 0.25425 0.26808 0.29109 0.31668 0.35129 Eigenvalues --- 0.35434 0.35969 0.37222 0.51900 0.53728 Eigenvalues --- 0.57920 0.61650 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R8 R11 1 -0.37684 -0.31189 -0.21923 -0.20183 -0.19832 D67 D55 D1 A42 A25 1 -0.18313 0.16296 -0.15715 0.15597 0.14969 RFO step: Lambda0=1.324606686D-04 Lambda=-7.20153088D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.02917575 RMS(Int)= 0.00139562 Iteration 2 RMS(Cart)= 0.00108670 RMS(Int)= 0.00070898 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00070898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60489 0.00044 0.00000 0.00950 0.00969 2.61458 R2 2.08599 -0.00259 0.00000 -0.01070 -0.01059 2.07540 R3 2.07378 0.00143 0.00000 0.01295 0.01339 2.08717 R4 5.20937 0.00079 0.00000 0.01780 0.01708 5.22645 R5 4.11785 0.00092 0.00000 -0.01765 -0.01878 4.09907 R6 4.44317 0.00079 0.00000 -0.03244 -0.03272 4.41045 R7 5.79563 0.00193 0.00000 0.01304 0.01301 5.80864 R8 5.34576 0.00163 0.00000 -0.03870 -0.03851 5.30725 R9 2.08174 0.00091 0.00000 0.00548 0.00534 2.08708 R10 2.07836 -0.00005 0.00000 0.00067 0.00067 2.07903 R11 5.04874 0.00055 0.00000 -0.04325 -0.04374 5.00500 R12 3.94296 0.00030 0.00000 -0.06522 -0.06460 3.87836 R13 4.39497 0.00061 0.00000 0.02915 0.02853 4.42350 R14 4.84128 -0.00208 0.00000 -0.06285 -0.06209 4.77919 R15 5.19518 0.00014 0.00000 0.11117 0.11128 5.30646 R16 4.37369 0.00079 0.00000 0.01304 0.01273 4.38642 R17 4.61434 -0.00039 0.00000 -0.02653 -0.02588 4.58846 R18 2.60011 0.00149 0.00000 0.01098 0.01153 2.61164 R19 2.08147 0.00031 0.00000 0.00066 0.00066 2.08212 R20 2.64286 0.00560 0.00000 0.02205 0.02231 2.66517 R21 2.07515 0.00018 0.00000 0.00211 0.00211 2.07726 R22 2.07852 0.00063 0.00000 0.01042 0.01088 2.08939 R23 2.59942 0.00234 0.00000 0.00844 0.00869 2.60811 R24 2.07869 0.00062 0.00000 0.00087 0.00087 2.07956 R25 2.07152 0.00052 0.00000 0.00014 0.00014 2.07166 R26 2.09006 0.00077 0.00000 0.00845 0.00877 2.09884 A1 2.10984 -0.00062 0.00000 -0.01407 -0.01568 2.09416 A2 2.09801 0.00049 0.00000 0.00678 0.00723 2.10523 A3 1.52241 0.00048 0.00000 -0.02049 -0.02085 1.50156 A4 1.92290 0.00049 0.00000 -0.00325 -0.00426 1.91864 A5 1.80619 0.00014 0.00000 0.02015 0.01967 1.82587 A6 1.99514 0.00047 0.00000 0.01595 0.01678 2.01192 A7 2.19653 -0.00061 0.00000 -0.03533 -0.03640 2.16013 A8 1.35847 -0.00098 0.00000 -0.05549 -0.05437 1.30410 A9 2.33829 -0.00060 0.00000 -0.06735 -0.06812 2.27016 A10 2.04792 -0.00116 0.00000 -0.07267 -0.07310 1.97483 A11 1.90049 -0.00019 0.00000 0.00644 0.00548 1.90598 A12 1.67777 0.00026 0.00000 0.05665 0.05693 1.73470 A13 2.12910 0.00062 0.00000 0.05711 0.05735 2.18645 A14 0.86381 0.00033 0.00000 0.00356 0.00394 0.86775 A15 0.88889 0.00103 0.00000 0.00674 0.00672 0.89561 A16 0.90028 0.00101 0.00000 0.00631 0.00641 0.90669 A17 1.16217 0.00091 0.00000 0.01712 0.01705 1.17922 A18 1.03689 0.00071 0.00000 0.01011 0.01043 1.04732 A19 1.05485 0.00050 0.00000 0.02141 0.02157 1.07642 A20 2.05856 0.00068 0.00000 0.00560 0.00596 2.06452 A21 2.13553 -0.00080 0.00000 -0.01431 -0.01487 2.12066 A22 1.57606 0.00047 0.00000 0.00600 0.00566 1.58172 A23 1.96786 0.00072 0.00000 0.01769 0.01781 1.98566 A24 1.37000 -0.00086 0.00000 -0.00035 -0.00034 1.36967 A25 2.15077 -0.00049 0.00000 0.01628 0.01599 2.16676 A26 2.14925 -0.00053 0.00000 -0.03257 -0.03280 2.11645 A27 1.62403 -0.00110 0.00000 -0.03810 -0.03852 1.58550 A28 1.46141 -0.00158 0.00000 -0.04670 -0.04679 1.41462 A29 0.87434 0.00074 0.00000 0.01624 0.01598 0.89032 A30 2.19550 -0.00016 0.00000 0.01332 0.01312 2.20862 A31 1.79548 -0.00039 0.00000 0.01706 0.01746 1.81295 A32 1.80909 -0.00029 0.00000 0.00436 0.00418 1.81327 A33 2.08641 0.00026 0.00000 0.00533 0.00570 2.09210 A34 2.11717 -0.00044 0.00000 0.00331 0.00292 2.12009 A35 2.07318 0.00014 0.00000 -0.01037 -0.01048 2.06269 A36 1.82115 -0.00050 0.00000 0.02391 0.02348 1.84463 A37 0.77167 0.00008 0.00000 0.01117 0.01130 0.78297 A38 2.16140 -0.00081 0.00000 0.00817 0.00572 2.16712 A39 1.63142 0.00019 0.00000 0.04786 0.04834 1.67976 A40 1.18509 -0.00004 0.00000 -0.04210 -0.04133 1.14376 A41 1.47822 -0.00092 0.00000 0.00228 0.00229 1.48051 A42 1.93988 0.00013 0.00000 -0.01997 -0.02066 1.91922 A43 2.11219 -0.00066 0.00000 0.00085 0.00031 2.11250 A44 2.12952 0.00017 0.00000 -0.00153 -0.00114 2.12838 A45 1.97969 0.00097 0.00000 -0.00984 -0.01010 1.96958 A46 2.44178 -0.00037 0.00000 0.00781 0.00787 2.44965 A47 1.57589 -0.00046 0.00000 -0.00036 -0.00104 1.57485 A48 2.16732 -0.00024 0.00000 -0.01081 -0.01050 2.15682 A49 2.09433 -0.00071 0.00000 -0.00360 -0.00397 2.09036 A50 2.07427 0.00041 0.00000 0.01041 0.01073 2.08500 A51 2.10813 0.00027 0.00000 -0.00893 -0.00902 2.09911 A52 0.81971 0.00026 0.00000 0.01052 0.01064 0.83035 A53 2.30852 0.00005 0.00000 0.02249 0.01896 2.32748 A54 1.26517 0.00011 0.00000 0.03761 0.03685 1.30202 A55 1.84894 -0.00005 0.00000 0.00486 0.00308 1.85202 A56 1.46982 -0.00073 0.00000 -0.00844 -0.00888 1.46094 A57 1.70041 -0.00109 0.00000 -0.03740 -0.03824 1.66217 A58 1.99940 0.00032 0.00000 0.04813 0.04753 2.04694 A59 2.20189 -0.00171 0.00000 -0.11172 -0.11120 2.09070 A60 2.07100 0.00075 0.00000 0.03255 0.03154 2.10254 A61 1.90861 0.00149 0.00000 0.06696 0.06579 1.97440 D1 2.71017 0.00143 0.00000 0.07329 0.07313 2.78330 D2 0.11510 -0.00006 0.00000 0.04901 0.04880 0.16390 D3 -1.32947 0.00145 0.00000 0.09950 0.09924 -1.23023 D4 0.01187 0.00043 0.00000 0.04664 0.04670 0.05857 D5 -2.58320 -0.00105 0.00000 0.02237 0.02237 -2.56083 D6 2.25542 0.00045 0.00000 0.07285 0.07281 2.32823 D7 -1.28896 0.00073 0.00000 0.00738 0.00742 -1.28155 D8 2.39915 -0.00075 0.00000 -0.01690 -0.01691 2.38224 D9 0.95459 0.00076 0.00000 0.03359 0.03352 0.98811 D10 -1.61926 0.00027 0.00000 0.03070 0.03090 -1.58836 D11 2.06885 -0.00122 0.00000 0.00642 0.00657 2.07542 D12 0.62429 0.00029 0.00000 0.05691 0.05700 0.68129 D13 -2.11151 0.00025 0.00000 0.01702 0.01768 -2.09382 D14 1.57661 -0.00124 0.00000 -0.00726 -0.00665 1.56996 D15 0.13205 0.00027 0.00000 0.04323 0.04379 0.17583 D16 2.03429 -0.00004 0.00000 -0.04305 -0.04305 1.99124 D17 -2.03577 -0.00074 0.00000 -0.09639 -0.09545 -2.13123 D18 -2.32215 -0.00041 0.00000 0.00220 0.00196 -2.32019 D19 2.53297 -0.00015 0.00000 -0.02215 -0.02233 2.51064 D20 2.90724 -0.00034 0.00000 -0.04348 -0.04304 2.86420 D21 2.62968 -0.00056 0.00000 0.00719 0.00726 2.63693 D22 3.08001 -0.00035 0.00000 -0.00304 -0.00304 3.07698 D23 2.98344 -0.00105 0.00000 -0.07158 -0.06987 2.91357 D24 -0.98255 -0.00049 0.00000 -0.03378 -0.03436 -1.01691 D25 -2.30571 -0.00023 0.00000 -0.00414 -0.00473 -2.31044 D26 -2.87357 -0.00006 0.00000 -0.00718 -0.00784 -2.88141 D27 2.42676 0.00002 0.00000 0.03512 0.03519 2.46195 D28 1.51157 0.00218 0.00000 0.14421 0.14506 1.65663 D29 -0.24311 0.00006 0.00000 0.02401 0.02406 -0.21905 D30 -1.23174 -0.00004 0.00000 0.03871 0.03896 -1.19278 D31 -2.14693 0.00212 0.00000 0.14780 0.14882 -1.99810 D32 2.38157 0.00000 0.00000 0.02759 0.02783 2.40941 D33 -1.84162 0.00017 0.00000 0.03785 0.03793 -1.80369 D34 -2.75681 0.00233 0.00000 0.14694 0.14779 -2.60902 D35 1.77169 0.00021 0.00000 0.02674 0.02680 1.79849 D36 -2.35745 0.00001 0.00000 0.05024 0.05015 -2.30730 D37 3.01055 0.00217 0.00000 0.15933 0.16002 -3.11262 D38 1.25587 0.00005 0.00000 0.03913 0.03902 1.29489 D39 -2.88722 0.00024 0.00000 0.04751 0.04713 -2.84009 D40 2.48078 0.00239 0.00000 0.15660 0.15699 2.63777 D41 0.72609 0.00028 0.00000 0.03640 0.03600 0.76209 D42 1.89867 0.00093 0.00000 -0.03267 -0.03249 1.86617 D43 -0.29905 0.00092 0.00000 -0.04059 -0.04040 -0.33945 D44 -2.46849 0.00125 0.00000 -0.01236 -0.01219 -2.48067 D45 1.61698 0.00123 0.00000 -0.02028 -0.02009 1.59689 D46 -1.69575 0.00008 0.00000 -0.02592 -0.02599 -1.72174 D47 2.38972 0.00006 0.00000 -0.03384 -0.03390 2.35582 D48 0.67599 0.00278 0.00000 0.11144 0.11059 0.78657 D49 -1.17324 0.00011 0.00000 -0.04060 -0.04054 -1.21378 D50 2.09960 -0.00035 0.00000 0.05797 0.05791 2.15751 D51 0.01871 0.00093 0.00000 -0.02857 -0.02859 -0.00989 D52 -2.72808 -0.00074 0.00000 0.00580 0.00576 -2.72232 D53 -0.91884 0.00008 0.00000 0.07519 0.07538 -0.84347 D54 -2.99974 0.00135 0.00000 -0.01135 -0.01113 -3.01087 D55 0.53666 -0.00032 0.00000 0.02302 0.02322 0.55988 D56 -0.23082 -0.00027 0.00000 0.02805 0.02846 -0.20235 D57 -0.98079 -0.00041 0.00000 0.03973 0.03994 -0.94084 D58 2.03991 -0.00072 0.00000 0.01934 0.01977 2.05968 D59 0.81161 -0.00007 0.00000 -0.00709 -0.00699 0.80462 D60 0.06164 -0.00021 0.00000 0.00459 0.00449 0.06613 D61 3.08234 -0.00052 0.00000 -0.01580 -0.01568 3.06666 D62 -2.20774 0.00035 0.00000 0.00893 0.00909 -2.19865 D63 -2.95771 0.00021 0.00000 0.02061 0.02057 -2.93714 D64 0.06299 -0.00010 0.00000 0.00022 0.00040 0.06339 D65 1.47343 0.00043 0.00000 -0.01127 -0.01179 1.46164 D66 3.13120 -0.00139 0.00000 -0.05948 -0.05611 3.07509 D67 -0.53156 0.00036 0.00000 -0.06646 -0.06702 -0.59858 D68 -1.54489 0.00074 0.00000 0.00816 0.00716 -1.53773 D69 0.11288 -0.00108 0.00000 -0.04006 -0.03716 0.07572 D70 2.73331 0.00067 0.00000 -0.04704 -0.04807 2.68524 Item Value Threshold Converged? Maximum Force 0.005603 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.118645 0.001800 NO RMS Displacement 0.029195 0.001200 NO Predicted change in Energy=-3.543928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488867 1.056789 0.886664 2 6 0 -0.266961 0.941286 0.248001 3 1 0 -1.894756 0.207718 1.452789 4 1 0 -2.235450 1.794871 0.543547 5 1 0 -0.037701 1.642337 -0.574037 6 1 0 0.246848 -0.027618 0.160783 7 6 0 -0.441891 3.329770 2.064207 8 6 0 -1.310979 2.391229 2.587479 9 1 0 -0.782403 4.365915 1.907858 10 1 0 -2.340389 2.662585 2.861353 11 1 0 -0.949627 1.489673 3.115782 12 6 0 0.825248 2.962629 1.565564 13 6 0 1.185526 1.630996 1.523416 14 1 0 1.462056 3.724845 1.091738 15 1 0 2.144273 1.340005 1.078506 16 1 0 0.839079 0.928675 2.310992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383577 0.000000 3 H 1.098255 2.153916 0.000000 4 H 1.104482 2.165849 1.860604 0.000000 5 H 2.140653 1.104436 3.100775 2.470295 0.000000 6 H 2.171532 1.100174 2.512197 3.103188 1.846531 7 C 2.765721 3.005671 3.497407 2.808056 3.157710 8 C 2.169134 2.943716 2.529038 2.321195 3.489593 9 H 3.534437 3.840428 4.328397 3.253147 3.759290 10 H 2.683853 3.753875 2.865137 2.477128 4.259716 11 H 2.333909 2.998488 2.302655 2.891864 3.803903 12 C 3.073802 2.648531 3.873070 3.431625 2.658147 13 C 2.808477 2.052340 3.393942 3.562313 2.428111 14 H 3.983532 3.383724 4.875318 4.206764 3.059562 15 H 3.649208 2.581232 4.211403 4.435657 2.753781 16 H 2.732116 2.340815 2.954682 3.650601 3.098620 6 7 8 9 10 6 H 0.000000 7 C 3.920388 0.000000 8 C 3.763841 1.382023 0.000000 9 H 4.838881 1.101812 2.154220 0.000000 10 H 4.606958 2.164457 1.099238 2.497560 0.000000 11 H 3.530686 2.179349 1.105659 3.124070 1.837028 12 C 3.354033 1.410347 2.436037 2.161231 3.433708 13 C 2.342838 2.413871 2.818283 3.391212 3.909773 14 H 4.052701 2.174119 3.421330 2.472776 4.326491 15 H 2.512535 3.408667 3.914184 4.290616 5.003993 16 H 2.426651 2.732589 2.615007 3.821825 3.663108 11 12 13 14 15 11 H 0.000000 12 C 2.779021 0.000000 13 C 2.667298 1.380153 0.000000 14 H 3.861213 1.100458 2.155694 0.000000 15 H 3.707440 2.147082 1.096274 2.480535 0.000000 16 H 2.040068 2.166293 1.110656 3.113398 1.841669 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362167 -0.903614 -0.164629 2 6 0 1.502745 0.460340 -0.349439 3 1 0 1.850710 -1.395342 0.687248 4 1 0 1.120890 -1.564753 -1.015840 5 1 0 1.312305 0.874599 -1.355371 6 1 0 2.215254 1.050726 0.245672 7 6 0 -1.361556 -0.450224 -0.322683 8 6 0 -0.666986 -1.361174 0.450448 9 1 0 -2.041244 -0.806858 -1.113142 10 1 0 -0.787318 -2.442981 0.297028 11 1 0 -0.298716 -1.109364 1.462106 12 6 0 -1.100981 0.933526 -0.242573 13 6 0 -0.080356 1.393002 0.564909 14 1 0 -1.622739 1.622853 -0.923459 15 1 0 0.163343 2.461745 0.579613 16 1 0 0.157313 0.878240 1.519943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4002462 3.8564392 2.4638791 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2430291414 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.114617005650 A.U. after 14 cycles Convg = 0.3359D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004787783 0.005165911 -0.001444046 2 6 0.001443171 0.002066348 -0.004602683 3 1 0.000427251 0.001286002 0.002123058 4 1 0.001997995 -0.003303499 -0.001017684 5 1 0.000866193 -0.000701116 0.001277288 6 1 -0.000826721 -0.001226115 0.002608789 7 6 0.009128777 -0.003275942 -0.002433798 8 6 0.004857088 -0.004560630 0.002167405 9 1 -0.000036459 -0.000562488 -0.000029573 10 1 0.000091320 0.000672307 -0.003847961 11 1 0.000752360 0.003240683 -0.000854494 12 6 -0.015558332 0.007510139 0.007573207 13 6 0.001762371 -0.007497742 0.007553139 14 1 -0.001785284 0.000074471 -0.000830365 15 1 0.000234702 -0.001213408 -0.004823144 16 1 0.001433350 0.002325079 -0.003419135 ------------------------------------------------------------------- Cartesian Forces: Max 0.015558332 RMS 0.004107557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011353644 RMS 0.001420838 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05071 -0.00232 0.00008 0.00191 0.00301 Eigenvalues --- 0.00358 0.00498 0.00710 0.00853 0.01078 Eigenvalues --- 0.01091 0.01198 0.01209 0.01439 0.01618 Eigenvalues --- 0.01681 0.01852 0.01957 0.02006 0.02275 Eigenvalues --- 0.02441 0.02934 0.03271 0.03698 0.04966 Eigenvalues --- 0.05369 0.06814 0.07722 0.14550 0.22740 Eigenvalues --- 0.25261 0.26758 0.28977 0.32118 0.35125 Eigenvalues --- 0.35435 0.36014 0.37524 0.51898 0.53721 Eigenvalues --- 0.57547 0.61702 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R8 R11 1 0.38517 0.31202 0.22945 0.20997 0.20742 D67 D55 A58 A25 A42 1 0.19674 -0.16580 -0.15472 -0.15075 -0.15021 RFO step: Lambda0=1.684692523D-04 Lambda=-5.20258219D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.02655872 RMS(Int)= 0.00094602 Iteration 2 RMS(Cart)= 0.00074009 RMS(Int)= 0.00049858 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00049858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61458 0.00062 0.00000 -0.00463 -0.00433 2.61025 R2 2.07540 0.00034 0.00000 -0.00107 -0.00097 2.07443 R3 2.08717 -0.00369 0.00000 -0.00372 -0.00313 2.08404 R4 5.22645 -0.00056 0.00000 -0.00784 -0.00783 5.21863 R5 4.09907 -0.00119 0.00000 -0.05542 -0.05560 4.04347 R6 4.41045 -0.00008 0.00000 -0.00116 -0.00123 4.40922 R7 5.80864 -0.00253 0.00000 0.02056 0.02012 5.82877 R8 5.30725 -0.00026 0.00000 0.08309 0.08276 5.39002 R9 2.08708 -0.00160 0.00000 -0.00790 -0.00818 2.07890 R10 2.07903 0.00049 0.00000 0.00013 0.00013 2.07916 R11 5.00500 0.00117 0.00000 0.03354 0.03289 5.03789 R12 3.87836 -0.00022 0.00000 0.07749 0.07749 3.95585 R13 4.42350 -0.00047 0.00000 -0.03068 -0.02991 4.39359 R14 4.77919 -0.00072 0.00000 -0.09452 -0.09454 4.68465 R15 5.30646 0.00072 0.00000 0.10720 0.10705 5.41351 R16 4.38642 0.00003 0.00000 0.02733 0.02736 4.41379 R17 4.58846 -0.00004 0.00000 0.04690 0.04722 4.63568 R18 2.61164 -0.00231 0.00000 -0.00656 -0.00658 2.60507 R19 2.08212 -0.00051 0.00000 0.00029 0.00029 2.08241 R20 2.66517 -0.01135 0.00000 -0.02383 -0.02376 2.64141 R21 2.07726 -0.00088 0.00000 0.00035 0.00035 2.07761 R22 2.08939 -0.00227 0.00000 -0.00884 -0.00885 2.08054 R23 2.60811 0.00624 0.00000 0.00098 0.00179 2.60990 R24 2.07956 -0.00062 0.00000 0.00300 0.00300 2.08257 R25 2.07166 0.00248 0.00000 0.00222 0.00222 2.07388 R26 2.09884 -0.00369 0.00000 -0.03109 -0.03077 2.06806 A1 2.09416 -0.00035 0.00000 -0.01466 -0.01500 2.07916 A2 2.10523 -0.00012 0.00000 0.00118 0.00102 2.10626 A3 1.50156 -0.00055 0.00000 -0.00340 -0.00363 1.49794 A4 1.91864 -0.00116 0.00000 0.00269 0.00193 1.92057 A5 1.82587 -0.00100 0.00000 0.01482 0.01448 1.84034 A6 2.01192 0.00048 0.00000 0.00823 0.00855 2.02047 A7 2.16013 -0.00046 0.00000 -0.03709 -0.03779 2.12234 A8 1.30410 0.00031 0.00000 -0.04067 -0.04031 1.26379 A9 2.27016 -0.00078 0.00000 -0.06088 -0.06088 2.20928 A10 1.97483 -0.00104 0.00000 -0.04772 -0.04783 1.92699 A11 1.90598 0.00077 0.00000 0.02993 0.02935 1.93533 A12 1.73470 -0.00053 0.00000 0.05654 0.05699 1.79169 A13 2.18645 0.00064 0.00000 0.04874 0.04878 2.23523 A14 0.86775 -0.00085 0.00000 -0.00343 -0.00344 0.86431 A15 0.89561 -0.00046 0.00000 -0.00092 -0.00125 0.89436 A16 0.90669 -0.00231 0.00000 -0.00876 -0.00897 0.89771 A17 1.17922 -0.00116 0.00000 0.00536 0.00461 1.18383 A18 1.04732 -0.00177 0.00000 -0.00808 -0.00797 1.03935 A19 1.07642 -0.00122 0.00000 0.01091 0.01063 1.08705 A20 2.06452 0.00000 0.00000 0.00836 0.00815 2.07267 A21 2.12066 -0.00032 0.00000 -0.02478 -0.02553 2.09513 A22 1.58172 0.00027 0.00000 0.02052 0.02053 1.60225 A23 1.98566 0.00046 0.00000 0.03725 0.03740 2.02307 A24 1.36967 0.00059 0.00000 0.00776 0.00756 1.37722 A25 2.16676 -0.00031 0.00000 -0.01325 -0.01394 2.15282 A26 2.11645 0.00116 0.00000 -0.03364 -0.03486 2.08159 A27 1.58550 -0.00049 0.00000 -0.03904 -0.03892 1.54658 A28 1.41462 -0.00037 0.00000 -0.06235 -0.06201 1.35261 A29 0.89032 -0.00003 0.00000 -0.00645 -0.00654 0.88377 A30 2.20862 -0.00080 0.00000 -0.01324 -0.01331 2.19531 A31 1.81295 -0.00009 0.00000 -0.00736 -0.00696 1.80598 A32 1.81327 0.00053 0.00000 0.01805 0.01772 1.83099 A33 2.09210 0.00003 0.00000 -0.00273 -0.00249 2.08962 A34 2.12009 0.00047 0.00000 -0.00055 -0.00079 2.11929 A35 2.06269 -0.00051 0.00000 0.00141 0.00127 2.06397 A36 1.84463 -0.00170 0.00000 -0.03910 -0.03963 1.80499 A37 0.78297 -0.00047 0.00000 0.01004 0.00989 0.79286 A38 2.16712 0.00103 0.00000 0.02278 0.02210 2.18922 A39 1.67976 -0.00095 0.00000 -0.00940 -0.00851 1.67125 A40 1.14376 0.00064 0.00000 0.00070 0.00086 1.14461 A41 1.48051 -0.00130 0.00000 -0.05588 -0.05581 1.42471 A42 1.91922 0.00015 0.00000 0.01549 0.01485 1.93407 A43 2.11250 -0.00093 0.00000 -0.01221 -0.01221 2.10029 A44 2.12838 0.00004 0.00000 -0.00540 -0.00544 2.12294 A45 1.96958 0.00086 0.00000 0.01438 0.01433 1.98391 A46 2.44965 -0.00072 0.00000 0.00809 0.00801 2.45767 A47 1.57485 0.00118 0.00000 -0.01504 -0.01506 1.55978 A48 2.15682 -0.00075 0.00000 0.00785 0.00787 2.16469 A49 2.09036 0.00148 0.00000 0.03732 0.03667 2.12703 A50 2.08500 -0.00058 0.00000 -0.01180 -0.01163 2.07337 A51 2.09911 -0.00094 0.00000 -0.02747 -0.02716 2.07195 A52 0.83035 -0.00014 0.00000 -0.01301 -0.01290 0.81745 A53 2.32748 -0.00138 0.00000 -0.04795 -0.04727 2.28021 A54 1.30202 0.00060 0.00000 -0.02653 -0.02665 1.27537 A55 1.85202 -0.00156 0.00000 -0.03793 -0.03757 1.81445 A56 1.46094 -0.00028 0.00000 0.00175 0.00101 1.46195 A57 1.66217 -0.00121 0.00000 -0.03551 -0.03531 1.62686 A58 2.04694 0.00040 0.00000 -0.05126 -0.05141 1.99552 A59 2.09070 0.00289 0.00000 0.04439 0.04288 2.13357 A60 2.10254 -0.00186 0.00000 0.00577 0.00486 2.10740 A61 1.97440 -0.00015 0.00000 -0.00205 -0.00458 1.96982 D1 2.78330 0.00066 0.00000 0.05964 0.05952 2.84282 D2 0.16390 0.00024 0.00000 0.00366 0.00373 0.16763 D3 -1.23023 0.00047 0.00000 0.06188 0.06117 -1.16905 D4 0.05857 0.00052 0.00000 0.07224 0.07219 0.13077 D5 -2.56083 0.00009 0.00000 0.01626 0.01641 -2.54443 D6 2.32823 0.00033 0.00000 0.07448 0.07385 2.40208 D7 -1.28155 -0.00038 0.00000 0.00749 0.00731 -1.27424 D8 2.38224 -0.00081 0.00000 -0.04849 -0.04848 2.33376 D9 0.98811 -0.00057 0.00000 0.00973 0.00896 0.99708 D10 -1.58836 -0.00027 0.00000 0.02080 0.02053 -1.56783 D11 2.07542 -0.00070 0.00000 -0.03518 -0.03526 2.04016 D12 0.68129 -0.00046 0.00000 0.02304 0.02219 0.70348 D13 -2.09382 0.00043 0.00000 0.01775 0.01782 -2.07601 D14 1.56996 0.00000 0.00000 -0.03824 -0.03797 1.53199 D15 0.17583 0.00024 0.00000 0.01999 0.01947 0.19531 D16 1.99124 0.00037 0.00000 -0.02070 -0.02083 1.97041 D17 -2.13123 -0.00065 0.00000 -0.05520 -0.05438 -2.18561 D18 -2.32019 -0.00011 0.00000 0.00449 0.00429 -2.31590 D19 2.51064 0.00076 0.00000 -0.01487 -0.01500 2.49564 D20 2.86420 -0.00088 0.00000 -0.04865 -0.04835 2.81585 D21 2.63693 -0.00206 0.00000 -0.02068 -0.02067 2.61626 D22 3.07698 -0.00056 0.00000 -0.03493 -0.03480 3.04217 D23 2.91357 0.00136 0.00000 0.00397 0.00451 2.91807 D24 -1.01691 0.00061 0.00000 0.02913 0.02849 -0.98842 D25 -2.31044 -0.00062 0.00000 0.02805 0.02800 -2.28245 D26 -2.88141 -0.00059 0.00000 0.02582 0.02605 -2.85536 D27 2.46195 0.00001 0.00000 0.02047 0.02047 2.48242 D28 1.65663 0.00042 0.00000 0.03600 0.03591 1.69254 D29 -0.21905 0.00010 0.00000 0.06319 0.06327 -0.15578 D30 -1.19278 0.00025 0.00000 0.03932 0.03977 -1.15301 D31 -1.99810 0.00066 0.00000 0.05486 0.05521 -1.94289 D32 2.40941 0.00034 0.00000 0.08205 0.08257 2.49198 D33 -1.80369 0.00008 0.00000 0.00534 0.00527 -1.79842 D34 -2.60902 0.00049 0.00000 0.02088 0.02071 -2.58830 D35 1.79849 0.00017 0.00000 0.04807 0.04807 1.84656 D36 -2.30730 0.00006 0.00000 0.01467 0.01447 -2.29282 D37 -3.11262 0.00047 0.00000 0.03021 0.02991 -3.08270 D38 1.29489 0.00015 0.00000 0.05739 0.05727 1.35216 D39 -2.84009 0.00036 0.00000 0.01629 0.01608 -2.82401 D40 2.63777 0.00077 0.00000 0.03183 0.03152 2.66929 D41 0.76209 0.00045 0.00000 0.05902 0.05888 0.82097 D42 1.86617 0.00078 0.00000 -0.02100 -0.02068 1.84549 D43 -0.33945 0.00094 0.00000 0.00288 0.00300 -0.33645 D44 -2.48067 0.00167 0.00000 0.02654 0.02598 -2.45469 D45 1.59689 0.00183 0.00000 0.05042 0.04966 1.64655 D46 -1.72174 -0.00129 0.00000 -0.05827 -0.05789 -1.77963 D47 2.35582 -0.00113 0.00000 -0.03439 -0.03421 2.32161 D48 0.78657 0.00039 0.00000 0.04211 0.04317 0.82974 D49 -1.21378 0.00051 0.00000 -0.00773 -0.00789 -1.22167 D50 2.15751 -0.00084 0.00000 0.01409 0.01460 2.17211 D51 -0.00989 0.00068 0.00000 0.01796 0.01801 0.00812 D52 -2.72232 0.00056 0.00000 0.02365 0.02381 -2.69851 D53 -0.84347 -0.00068 0.00000 0.02971 0.03043 -0.81303 D54 -3.01087 0.00084 0.00000 0.03357 0.03384 -2.97703 D55 0.55988 0.00072 0.00000 0.03927 0.03965 0.59953 D56 -0.20235 0.00015 0.00000 0.02339 0.02351 -0.17884 D57 -0.94084 0.00020 0.00000 0.03446 0.03574 -0.90511 D58 2.05968 -0.00019 0.00000 0.01648 0.01711 2.07678 D59 0.80462 0.00005 0.00000 0.00351 0.00313 0.80775 D60 0.06613 0.00009 0.00000 0.01459 0.01535 0.08148 D61 3.06666 -0.00029 0.00000 -0.00339 -0.00328 3.06337 D62 -2.19865 0.00016 0.00000 0.01919 0.01903 -2.17962 D63 -2.93714 0.00020 0.00000 0.03027 0.03125 -2.90589 D64 0.06339 -0.00018 0.00000 0.01229 0.01262 0.07601 D65 1.46164 0.00025 0.00000 -0.04725 -0.04732 1.41432 D66 3.07509 -0.00155 0.00000 -0.09110 -0.09226 2.98283 D67 -0.59858 0.00030 0.00000 0.01085 0.01162 -0.58696 D68 -1.53773 0.00061 0.00000 -0.03047 -0.02997 -1.56769 D69 0.07572 -0.00119 0.00000 -0.07432 -0.07491 0.00081 D70 2.68524 0.00066 0.00000 0.02763 0.02897 2.71421 Item Value Threshold Converged? Maximum Force 0.011354 0.000450 NO RMS Force 0.001421 0.000300 NO Maximum Displacement 0.142956 0.001800 NO RMS Displacement 0.026484 0.001200 NO Predicted change in Energy=-2.248633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498679 1.063018 0.897579 2 6 0 -0.285563 0.953392 0.246205 3 1 0 -1.860506 0.218871 1.498854 4 1 0 -2.273117 1.757671 0.531616 5 1 0 -0.056016 1.657727 -0.567093 6 1 0 0.229538 -0.017771 0.200918 7 6 0 -0.435034 3.325071 2.071501 8 6 0 -1.317308 2.388947 2.567126 9 1 0 -0.774461 4.359564 1.901383 10 1 0 -2.358070 2.667812 2.785704 11 1 0 -0.969366 1.506660 3.126279 12 6 0 0.830053 2.958334 1.603709 13 6 0 1.223776 1.636852 1.525606 14 1 0 1.471729 3.729796 1.148073 15 1 0 2.152256 1.331020 1.026824 16 1 0 0.874774 0.904741 2.260359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381287 0.000000 3 H 1.097741 2.142217 0.000000 4 H 1.102826 2.163028 1.863787 0.000000 5 H 2.140145 1.100106 3.097520 2.476426 0.000000 6 H 2.154106 1.100244 2.471623 3.086233 1.865120 7 C 2.761578 2.996482 3.465310 2.864705 3.144180 8 C 2.139713 2.917531 2.479012 2.335675 3.456713 9 H 3.521268 3.818461 4.299635 3.300315 3.729539 10 H 2.622772 3.699131 2.810848 2.432382 4.190581 11 H 2.333259 3.011398 2.258549 2.914627 3.807628 12 C 3.084451 2.665935 3.841193 3.495803 2.681246 13 C 2.852273 2.093344 3.394728 3.637427 2.453099 14 H 3.999722 3.407325 4.853188 4.277051 3.093423 15 H 3.663039 2.587457 4.190698 4.473387 2.742950 16 H 2.741441 2.324987 2.920969 3.691240 3.070479 6 7 8 9 10 6 H 0.000000 7 C 3.887843 0.000000 8 C 3.712676 1.378542 0.000000 9 H 4.802151 1.101965 2.149703 0.000000 10 H 4.537531 2.154098 1.099422 2.480295 0.000000 11 H 3.509843 2.169029 1.100976 3.110855 1.841946 12 C 3.344494 1.397774 2.421473 2.150935 3.412571 13 C 2.341171 2.428937 2.847370 3.398135 3.934507 14 H 4.060099 2.156912 3.404455 2.451419 4.298489 15 H 2.489619 3.429528 3.940763 4.301466 5.022322 16 H 2.347053 2.758489 2.664994 3.845080 3.719635 11 12 13 14 15 11 H 0.000000 12 C 2.768300 0.000000 13 C 2.718267 1.381099 0.000000 14 H 3.848972 1.102047 2.141128 0.000000 15 H 3.766044 2.174666 1.097448 2.496387 0.000000 16 H 2.124376 2.156486 1.094372 3.094265 1.826276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480457 -0.705151 -0.145322 2 6 0 1.420692 0.657145 -0.365623 3 1 0 1.994687 -1.079693 0.749284 4 1 0 1.401998 -1.415032 -0.985642 5 1 0 1.169252 1.019756 -1.373355 6 1 0 2.014125 1.342495 0.257811 7 6 0 -1.275431 -0.649420 -0.313524 8 6 0 -0.440182 -1.436600 0.450075 9 1 0 -1.881726 -1.109090 -1.110666 10 1 0 -0.370903 -2.517661 0.262362 11 1 0 -0.144816 -1.145243 1.469888 12 6 0 -1.240316 0.745400 -0.229770 13 6 0 -0.308330 1.406086 0.546330 14 1 0 -1.873501 1.334329 -0.912959 15 1 0 -0.178674 2.495085 0.505547 16 1 0 0.048221 0.970292 1.484736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3821023 3.8675030 2.4517489 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2563188040 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113701941922 A.U. after 13 cycles Convg = 0.8917D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003492795 0.003810393 -0.001896475 2 6 -0.000553850 -0.000894070 -0.003190899 3 1 -0.001640307 0.000107816 0.001393698 4 1 0.001603294 -0.001733982 0.000009933 5 1 0.001803644 -0.000963033 -0.000461423 6 1 0.000691787 -0.000038652 -0.000084368 7 6 0.001945803 -0.000112127 0.000255134 8 6 -0.001067270 -0.003494355 0.003678788 9 1 0.000111979 0.000054324 0.000090686 10 1 -0.000065450 0.000107929 -0.001827034 11 1 0.001470847 0.000316649 0.000340199 12 6 0.003763520 0.002525827 -0.001907829 13 6 -0.002081092 -0.000493667 0.001940455 14 1 -0.001351508 0.000929861 -0.001075775 15 1 0.000446600 0.003412796 -0.002624689 16 1 -0.001585203 -0.003535709 0.005359600 ------------------------------------------------------------------- Cartesian Forces: Max 0.005359600 RMS 0.002000298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004424446 RMS 0.000730036 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05086 -0.00157 -0.00028 0.00210 0.00286 Eigenvalues --- 0.00338 0.00598 0.00712 0.00850 0.01066 Eigenvalues --- 0.01118 0.01202 0.01225 0.01436 0.01622 Eigenvalues --- 0.01751 0.01842 0.01954 0.02073 0.02314 Eigenvalues --- 0.02516 0.02971 0.03452 0.03741 0.05125 Eigenvalues --- 0.05347 0.06859 0.07940 0.15019 0.22744 Eigenvalues --- 0.25053 0.26741 0.28788 0.32234 0.35129 Eigenvalues --- 0.35436 0.36025 0.37651 0.51845 0.53732 Eigenvalues --- 0.57484 0.62039 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R8 R11 1 -0.38835 -0.30650 -0.21869 -0.21271 -0.21040 D67 D55 A58 A25 D70 1 -0.20012 0.16005 0.15864 0.15281 -0.15168 RFO step: Lambda0=1.501727283D-05 Lambda=-3.86500506D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.02090199 RMS(Int)= 0.00055273 Iteration 2 RMS(Cart)= 0.00036491 RMS(Int)= 0.00030471 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00030471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61025 0.00177 0.00000 -0.00102 -0.00095 2.60931 R2 2.07443 0.00153 0.00000 0.00280 0.00292 2.07735 R3 2.08404 -0.00230 0.00000 -0.00087 -0.00040 2.08364 R4 5.21863 0.00023 0.00000 -0.03180 -0.03214 5.18649 R5 4.04347 -0.00017 0.00000 -0.06992 -0.06991 3.97356 R6 4.40922 0.00079 0.00000 0.03962 0.03949 4.44871 R7 5.82877 0.00119 0.00000 0.03680 0.03649 5.86526 R8 5.39002 -0.00034 0.00000 0.07356 0.07373 5.46374 R9 2.07890 0.00023 0.00000 0.00040 0.00059 2.07949 R10 2.07916 0.00036 0.00000 -0.00266 -0.00266 2.07650 R11 5.03789 0.00096 0.00000 0.05617 0.05600 5.09389 R12 3.95585 -0.00026 0.00000 0.10678 0.10690 4.06275 R13 4.39359 0.00212 0.00000 0.09678 0.09682 4.49041 R14 4.68465 -0.00025 0.00000 -0.09613 -0.09600 4.58865 R15 5.41351 -0.00006 0.00000 0.04367 0.04375 5.45725 R16 4.41379 -0.00015 0.00000 0.03802 0.03770 4.45149 R17 4.63568 -0.00038 0.00000 0.05893 0.05889 4.69458 R18 2.60507 0.00201 0.00000 0.00641 0.00643 2.61150 R19 2.08241 0.00000 0.00000 -0.00106 -0.00106 2.08135 R20 2.64141 -0.00053 0.00000 0.00599 0.00602 2.64743 R21 2.07761 -0.00027 0.00000 -0.00055 -0.00055 2.07705 R22 2.08054 -0.00041 0.00000 -0.00028 0.00039 2.08093 R23 2.60990 -0.00036 0.00000 0.00157 0.00181 2.61171 R24 2.08257 0.00031 0.00000 -0.00199 -0.00199 2.08057 R25 2.07388 0.00062 0.00000 0.00040 0.00040 2.07428 R26 2.06806 0.00442 0.00000 0.02615 0.02611 2.09417 A1 2.07916 0.00003 0.00000 0.00613 0.00611 2.08527 A2 2.10626 0.00014 0.00000 -0.00563 -0.00624 2.10001 A3 1.49794 -0.00012 0.00000 0.00801 0.00791 1.50585 A4 1.92057 0.00005 0.00000 0.00205 0.00165 1.92222 A5 1.84034 -0.00053 0.00000 -0.01257 -0.01210 1.82824 A6 2.02047 -0.00020 0.00000 -0.01584 -0.01587 2.00460 A7 2.12234 0.00006 0.00000 -0.00980 -0.01000 2.11234 A8 1.26379 0.00002 0.00000 -0.00714 -0.00696 1.25683 A9 2.20928 0.00032 0.00000 -0.00002 -0.00027 2.20901 A10 1.92699 0.00022 0.00000 0.00063 0.00045 1.92745 A11 1.93533 0.00055 0.00000 0.05291 0.05243 1.98775 A12 1.79169 -0.00012 0.00000 0.02627 0.02638 1.81807 A13 2.23523 -0.00016 0.00000 0.02242 0.02253 2.25776 A14 0.86431 0.00010 0.00000 0.00053 0.00049 0.86480 A15 0.89436 -0.00050 0.00000 -0.00898 -0.00913 0.88522 A16 0.89771 0.00022 0.00000 -0.00286 -0.00299 0.89472 A17 1.18383 -0.00040 0.00000 -0.01888 -0.01915 1.16468 A18 1.03935 -0.00004 0.00000 -0.00724 -0.00691 1.03244 A19 1.08705 -0.00066 0.00000 -0.02590 -0.02523 1.06182 A20 2.07267 0.00007 0.00000 0.00221 0.00187 2.07454 A21 2.09513 0.00072 0.00000 0.01064 0.01057 2.10570 A22 1.60225 -0.00107 0.00000 0.00021 0.00017 1.60242 A23 2.02307 -0.00058 0.00000 0.00450 0.00407 2.02714 A24 1.37722 -0.00041 0.00000 -0.02289 -0.02280 1.35442 A25 2.15282 0.00074 0.00000 -0.02581 -0.02578 2.12704 A26 2.08159 0.00006 0.00000 -0.01110 -0.01104 2.07055 A27 1.54658 0.00041 0.00000 -0.00565 -0.00562 1.54096 A28 1.35261 0.00017 0.00000 -0.00895 -0.00889 1.34371 A29 0.88377 0.00082 0.00000 -0.00169 -0.00174 0.88204 A30 2.19531 -0.00031 0.00000 -0.03173 -0.03150 2.16381 A31 1.80598 0.00013 0.00000 -0.03067 -0.03023 1.77576 A32 1.83099 0.00006 0.00000 0.01805 0.01798 1.84898 A33 2.08962 0.00015 0.00000 0.00594 0.00556 2.09518 A34 2.11929 0.00034 0.00000 -0.00154 -0.00127 2.11802 A35 2.06397 -0.00048 0.00000 -0.00703 -0.00710 2.05687 A36 1.80499 -0.00060 0.00000 -0.06172 -0.06221 1.74278 A37 0.79286 -0.00017 0.00000 0.00366 0.00326 0.79612 A38 2.18922 0.00002 0.00000 0.02856 0.02857 2.21778 A39 1.67125 -0.00068 0.00000 -0.05504 -0.05536 1.61588 A40 1.14461 0.00059 0.00000 0.05154 0.05158 1.19619 A41 1.42471 -0.00019 0.00000 -0.06342 -0.06346 1.36125 A42 1.93407 0.00030 0.00000 0.05362 0.05319 1.98726 A43 2.10029 -0.00013 0.00000 -0.01927 -0.01982 2.08046 A44 2.12294 -0.00063 0.00000 -0.01038 -0.01075 2.11220 A45 1.98391 0.00100 0.00000 0.02982 0.03056 2.01447 A46 2.45767 -0.00020 0.00000 -0.01870 -0.01887 2.43880 A47 1.55978 0.00000 0.00000 -0.02631 -0.02626 1.53352 A48 2.16469 -0.00017 0.00000 -0.00265 -0.00277 2.16192 A49 2.12703 -0.00130 0.00000 -0.02217 -0.02210 2.10493 A50 2.07337 0.00027 0.00000 -0.00201 -0.00255 2.07082 A51 2.07195 0.00104 0.00000 0.02385 0.02433 2.09629 A52 0.81745 0.00047 0.00000 -0.01157 -0.01147 0.80598 A53 2.28021 0.00015 0.00000 -0.00562 -0.00664 2.27358 A54 1.27537 0.00015 0.00000 0.00633 0.00629 1.28166 A55 1.81445 -0.00049 0.00000 -0.00581 -0.00617 1.80827 A56 1.46195 0.00024 0.00000 -0.01946 -0.01941 1.44254 A57 1.62686 -0.00087 0.00000 -0.01744 -0.01764 1.60922 A58 1.99552 0.00033 0.00000 -0.00993 -0.00993 1.98560 A59 2.13357 -0.00180 0.00000 -0.03783 -0.03844 2.09513 A60 2.10740 0.00109 0.00000 0.02563 0.02538 2.13278 A61 1.96982 0.00064 0.00000 0.02700 0.02709 1.99691 D1 2.84282 0.00023 0.00000 0.02877 0.02892 2.87174 D2 0.16763 -0.00011 0.00000 -0.01354 -0.01348 0.15415 D3 -1.16905 0.00039 0.00000 -0.00215 -0.00206 -1.17111 D4 0.13077 0.00036 0.00000 0.07299 0.07296 0.20373 D5 -2.54443 0.00002 0.00000 0.03069 0.03056 -2.51387 D6 2.40208 0.00052 0.00000 0.04207 0.04198 2.44406 D7 -1.27424 0.00023 0.00000 0.02397 0.02387 -1.25037 D8 2.33376 -0.00011 0.00000 -0.01834 -0.01853 2.31523 D9 0.99708 0.00040 0.00000 -0.00695 -0.00711 0.98997 D10 -1.56783 -0.00034 0.00000 0.00878 0.00862 -1.55921 D11 2.04016 -0.00068 0.00000 -0.03352 -0.03378 2.00638 D12 0.70348 -0.00018 0.00000 -0.02214 -0.02236 0.68112 D13 -2.07601 -0.00002 0.00000 0.01510 0.01556 -2.06044 D14 1.53199 -0.00036 0.00000 -0.02720 -0.02683 1.50515 D15 0.19531 0.00015 0.00000 -0.01582 -0.01541 0.17990 D16 1.97041 0.00028 0.00000 0.00637 0.00629 1.97670 D17 -2.18561 0.00025 0.00000 0.01633 0.01602 -2.16960 D18 -2.31590 -0.00039 0.00000 -0.01918 -0.01835 -2.33425 D19 2.49564 0.00028 0.00000 0.01305 0.01279 2.50843 D20 2.81585 0.00020 0.00000 -0.00858 -0.00798 2.80787 D21 2.61626 -0.00081 0.00000 -0.03285 -0.03263 2.58363 D22 3.04217 -0.00045 0.00000 -0.02045 -0.02039 3.02178 D23 2.91807 0.00052 0.00000 0.05166 0.05137 2.96945 D24 -0.98842 0.00038 0.00000 0.05965 0.05943 -0.92898 D25 -2.28245 -0.00050 0.00000 0.01301 0.01234 -2.27011 D26 -2.85536 -0.00032 0.00000 0.01296 0.01319 -2.84217 D27 2.48242 -0.00021 0.00000 0.01251 0.01255 2.49497 D28 1.69254 0.00130 0.00000 0.06935 0.06935 1.76189 D29 -0.15578 0.00035 0.00000 0.02820 0.02834 -0.12744 D30 -1.15301 -0.00058 0.00000 0.02343 0.02370 -1.12931 D31 -1.94289 0.00093 0.00000 0.08027 0.08050 -1.86239 D32 2.49198 -0.00002 0.00000 0.03912 0.03948 2.53146 D33 -1.79842 -0.00031 0.00000 -0.00087 -0.00103 -1.79945 D34 -2.58830 0.00121 0.00000 0.05597 0.05577 -2.53254 D35 1.84656 0.00026 0.00000 0.01482 0.01475 1.86131 D36 -2.29282 -0.00103 0.00000 -0.01773 -0.01802 -2.31084 D37 -3.08270 0.00049 0.00000 0.03910 0.03878 -3.04393 D38 1.35216 -0.00046 0.00000 -0.00205 -0.00224 1.34993 D39 -2.82401 -0.00091 0.00000 -0.01876 -0.01868 -2.84269 D40 2.66929 0.00061 0.00000 0.03807 0.03812 2.70741 D41 0.82097 -0.00034 0.00000 -0.00308 -0.00290 0.81807 D42 1.84549 0.00081 0.00000 0.01647 0.01649 1.86198 D43 -0.33645 0.00054 0.00000 0.04179 0.04191 -0.29454 D44 -2.45469 -0.00006 0.00000 0.00924 0.00931 -2.44539 D45 1.64655 -0.00034 0.00000 0.03456 0.03473 1.68128 D46 -1.77963 0.00179 0.00000 0.00762 0.00760 -1.77203 D47 2.32161 0.00152 0.00000 0.03293 0.03303 2.35464 D48 0.82974 0.00040 0.00000 0.03935 0.03941 0.86915 D49 -1.22167 0.00017 0.00000 0.04250 0.04210 -1.17957 D50 2.17211 -0.00066 0.00000 -0.05794 -0.05869 2.11342 D51 0.00812 0.00064 0.00000 0.02626 0.02590 0.03402 D52 -2.69851 -0.00025 0.00000 0.01867 0.01863 -2.67988 D53 -0.81303 -0.00062 0.00000 -0.03746 -0.03811 -0.85115 D54 -2.97703 0.00067 0.00000 0.04674 0.04648 -2.93055 D55 0.59953 -0.00022 0.00000 0.03916 0.03921 0.63874 D56 -0.17884 -0.00009 0.00000 -0.01151 -0.01138 -0.19021 D57 -0.90511 -0.00041 0.00000 -0.03380 -0.03366 -0.93877 D58 2.07678 -0.00018 0.00000 -0.03406 -0.03367 2.04311 D59 0.80775 -0.00001 0.00000 -0.00112 -0.00139 0.80637 D60 0.08148 -0.00033 0.00000 -0.02340 -0.02367 0.05781 D61 3.06337 -0.00010 0.00000 -0.02367 -0.02368 3.03969 D62 -2.17962 -0.00003 0.00000 0.01795 0.01767 -2.16195 D63 -2.90589 -0.00035 0.00000 -0.00433 -0.00462 -2.91050 D64 0.07601 -0.00012 0.00000 -0.00460 -0.00463 0.07137 D65 1.41432 0.00103 0.00000 0.00313 0.00254 1.41687 D66 2.98283 0.00035 0.00000 -0.02567 -0.02502 2.95781 D67 -0.58696 0.00032 0.00000 0.02263 0.02261 -0.56435 D68 -1.56769 0.00086 0.00000 0.00568 0.00501 -1.56268 D69 0.00081 0.00018 0.00000 -0.02312 -0.02255 -0.02173 D70 2.71421 0.00015 0.00000 0.02518 0.02508 2.73929 Item Value Threshold Converged? Maximum Force 0.004424 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.107027 0.001800 NO RMS Displacement 0.020919 0.001200 NO Predicted change in Energy=-1.528286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517300 1.084136 0.901440 2 6 0 -0.311626 0.950688 0.241808 3 1 0 -1.895418 0.251238 1.511140 4 1 0 -2.293971 1.761861 0.509985 5 1 0 -0.061896 1.664072 -0.557967 6 1 0 0.200158 -0.020842 0.201268 7 6 0 -0.425705 3.313250 2.072827 8 6 0 -1.298001 2.358339 2.559675 9 1 0 -0.778717 4.340317 1.889508 10 1 0 -2.349650 2.629307 2.729067 11 1 0 -0.931219 1.499591 3.143307 12 6 0 0.848459 2.965906 1.605331 13 6 0 1.243093 1.642313 1.555820 14 1 0 1.469775 3.745338 1.137747 15 1 0 2.166689 1.363464 1.032301 16 1 0 0.889335 0.892727 2.291387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380787 0.000000 3 H 1.099284 2.146818 0.000000 4 H 1.102617 2.158613 1.855569 0.000000 5 H 2.141120 1.100420 3.104691 2.476336 0.000000 6 H 2.158907 1.098834 2.486208 3.081236 1.866560 7 C 2.744573 2.991212 3.442596 2.887854 3.126216 8 C 2.102720 2.885641 2.428211 2.355626 3.424858 9 H 3.482025 3.797720 4.255672 3.293557 3.696789 10 H 2.533887 3.627363 2.710144 2.383252 4.119477 11 H 2.354158 3.017264 2.269809 2.976619 3.805549 12 C 3.103762 2.695570 3.860979 3.538979 2.683911 13 C 2.891288 2.149912 3.433269 3.690377 2.484264 14 H 4.007550 3.433099 4.865458 4.300471 3.090814 15 H 3.696880 2.633877 4.238755 4.508771 2.754253 16 H 2.785765 2.376225 2.962287 3.749964 3.101393 6 7 8 9 10 6 H 0.000000 7 C 3.874353 0.000000 8 C 3.669750 1.381947 0.000000 9 H 4.777872 1.101403 2.155693 0.000000 10 H 4.462576 2.144760 1.099129 2.469868 0.000000 11 H 3.499618 2.165832 1.101182 3.108856 1.860053 12 C 3.363385 1.400962 2.426355 2.148828 3.406462 13 C 2.385080 2.417481 2.824460 3.387962 3.906209 14 H 4.083263 2.157295 3.406792 2.444353 4.285538 15 H 2.544438 3.406592 3.914936 4.274561 4.987855 16 H 2.382892 2.763337 2.646590 3.850945 3.701122 11 12 13 14 15 11 H 0.000000 12 C 2.771769 0.000000 13 C 2.695945 1.382059 0.000000 14 H 3.851029 1.100992 2.156128 0.000000 15 H 3.751255 2.152653 1.097661 2.483976 0.000000 16 H 2.099636 2.184129 1.108189 3.131324 1.854326 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602229 -0.363289 -0.142438 2 6 0 1.250540 0.953147 -0.365782 3 1 0 2.178535 -0.624179 0.756580 4 1 0 1.725515 -1.057986 -0.989764 5 1 0 0.908392 1.248680 -1.369036 6 1 0 1.659529 1.756526 0.262507 7 6 0 -1.079251 -0.922193 -0.315560 8 6 0 -0.079667 -1.468454 0.466877 9 1 0 -1.533227 -1.516254 -1.124315 10 1 0 0.275245 -2.485901 0.250261 11 1 0 0.090355 -1.117769 1.496787 12 6 0 -1.393470 0.441480 -0.249554 13 6 0 -0.661843 1.293935 0.555511 14 1 0 -2.129063 0.848690 -0.960374 15 1 0 -0.798356 2.379945 0.473018 16 1 0 -0.208156 0.960496 1.510011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4003234 3.8276608 2.4573790 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1698021595 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113316443249 A.U. after 15 cycles Convg = 0.3560D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002250534 0.000141471 -0.002731650 2 6 0.000089995 0.000608242 -0.000778561 3 1 -0.000845801 -0.000699776 0.000328169 4 1 0.001950960 0.000366563 0.000875747 5 1 0.001600907 -0.001714272 -0.000105518 6 1 0.001376784 0.000629969 0.001108988 7 6 0.002851271 -0.000161414 -0.000978372 8 6 -0.000131979 0.001812788 0.000645940 9 1 -0.000686755 0.000079650 0.000440488 10 1 -0.000208418 -0.000472051 0.001904985 11 1 -0.000399779 0.000092650 -0.000290049 12 6 -0.002518456 -0.003967902 0.002997645 13 6 -0.001927384 -0.000542208 0.001491548 14 1 -0.000339618 -0.000384506 -0.001011546 15 1 -0.000025749 -0.000195955 -0.000793818 16 1 0.001464556 0.004406750 -0.003103997 ------------------------------------------------------------------- Cartesian Forces: Max 0.004406750 RMS 0.001559254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003829443 RMS 0.000590353 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05088 -0.00208 0.00051 0.00281 0.00311 Eigenvalues --- 0.00543 0.00595 0.00773 0.00856 0.01107 Eigenvalues --- 0.01178 0.01221 0.01343 0.01440 0.01618 Eigenvalues --- 0.01795 0.01857 0.01951 0.02099 0.02323 Eigenvalues --- 0.02511 0.02940 0.03471 0.03835 0.05189 Eigenvalues --- 0.05503 0.06863 0.08205 0.15853 0.22756 Eigenvalues --- 0.25079 0.26736 0.28658 0.32224 0.35131 Eigenvalues --- 0.35434 0.36030 0.37618 0.51814 0.53711 Eigenvalues --- 0.57463 0.62020 Eigenvectors required to have negative eigenvalues: R12 R5 R8 R11 R14 1 -0.40144 -0.29790 -0.22361 -0.21626 -0.20498 D67 A58 D70 A25 D55 1 -0.20455 0.15863 -0.15627 0.15528 0.15188 RFO step: Lambda0=9.160296681D-06 Lambda=-3.44205792D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.04734048 RMS(Int)= 0.00223698 Iteration 2 RMS(Cart)= 0.00168079 RMS(Int)= 0.00113509 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00113509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60931 0.00159 0.00000 -0.01417 -0.01218 2.59713 R2 2.07735 0.00069 0.00000 -0.00024 0.00029 2.07763 R3 2.08364 -0.00116 0.00000 -0.00276 -0.00268 2.08097 R4 5.18649 0.00027 0.00000 -0.01362 -0.01530 5.17119 R5 3.97356 0.00099 0.00000 0.04271 0.04123 4.01480 R6 4.44871 0.00031 0.00000 0.02553 0.02508 4.47380 R7 5.86526 -0.00094 0.00000 -0.05151 -0.05372 5.81154 R8 5.46374 0.00033 0.00000 0.02720 0.02516 5.48890 R9 2.07949 -0.00044 0.00000 -0.00224 -0.00139 2.07810 R10 2.07650 0.00004 0.00000 0.00051 0.00051 2.07701 R11 5.09389 -0.00109 0.00000 0.00028 -0.00102 5.09287 R12 4.06275 -0.00026 0.00000 -0.01740 -0.01686 4.04588 R13 4.49041 -0.00099 0.00000 0.02782 0.02858 4.51899 R14 4.58865 0.00062 0.00000 -0.00524 -0.00526 4.58339 R15 5.45725 -0.00018 0.00000 -0.06505 -0.06383 5.39343 R16 4.45149 0.00034 0.00000 0.07454 0.07637 4.52786 R17 4.69458 -0.00053 0.00000 -0.07437 -0.07342 4.62116 R18 2.61150 0.00016 0.00000 -0.00929 -0.00871 2.60279 R19 2.08135 0.00022 0.00000 0.00105 0.00105 2.08240 R20 2.64743 -0.00132 0.00000 -0.01096 -0.01023 2.63721 R21 2.07705 0.00038 0.00000 0.00043 0.00043 2.07748 R22 2.08093 -0.00066 0.00000 -0.00731 -0.00635 2.07458 R23 2.61171 -0.00174 0.00000 -0.00194 0.00066 2.61237 R24 2.08057 -0.00003 0.00000 0.00035 0.00035 2.08092 R25 2.07428 0.00041 0.00000 0.00046 0.00046 2.07473 R26 2.09417 -0.00383 0.00000 -0.03034 -0.02930 2.06487 A1 2.08527 0.00045 0.00000 -0.01680 -0.01593 2.06934 A2 2.10001 -0.00043 0.00000 0.00171 0.00076 2.10078 A3 1.50585 -0.00025 0.00000 0.03057 0.02873 1.53458 A4 1.92222 -0.00009 0.00000 0.00391 0.00038 1.92261 A5 1.82824 0.00002 0.00000 -0.04495 -0.04653 1.78171 A6 2.00460 0.00017 0.00000 0.01658 0.01708 2.02168 A7 2.11234 -0.00031 0.00000 -0.00832 -0.00888 2.10346 A8 1.25683 -0.00010 0.00000 0.00625 0.00758 1.26441 A9 2.20901 -0.00025 0.00000 0.03625 0.03566 2.24467 A10 1.92745 0.00023 0.00000 0.04975 0.04972 1.97717 A11 1.98775 -0.00010 0.00000 0.03741 0.03711 2.02486 A12 1.81807 -0.00020 0.00000 -0.05603 -0.05618 1.76189 A13 2.25776 -0.00053 0.00000 -0.06036 -0.06078 2.19698 A14 0.86480 -0.00022 0.00000 -0.00477 -0.00423 0.86057 A15 0.88522 -0.00033 0.00000 0.00010 0.00078 0.88600 A16 0.89472 -0.00008 0.00000 0.00613 0.00662 0.90133 A17 1.16468 -0.00008 0.00000 -0.00213 -0.00123 1.16345 A18 1.03244 -0.00022 0.00000 0.00060 0.00136 1.03380 A19 1.06182 0.00004 0.00000 -0.00891 -0.00786 1.05396 A20 2.07454 0.00062 0.00000 0.00157 0.00135 2.07590 A21 2.10570 0.00026 0.00000 -0.00555 -0.00429 2.10141 A22 1.60242 0.00019 0.00000 0.06374 0.06296 1.66538 A23 2.02714 -0.00068 0.00000 0.00473 0.00401 2.03115 A24 1.35442 0.00056 0.00000 0.01521 0.01644 1.37086 A25 2.12704 -0.00087 0.00000 -0.04168 -0.04320 2.08384 A26 2.07055 -0.00054 0.00000 0.00688 0.00542 2.07597 A27 1.54096 -0.00029 0.00000 0.00066 0.00151 1.54247 A28 1.34371 0.00014 0.00000 -0.03237 -0.03040 1.31332 A29 0.88204 -0.00108 0.00000 -0.01448 -0.01345 0.86859 A30 2.16381 -0.00005 0.00000 -0.00549 -0.00581 2.15800 A31 1.77576 0.00015 0.00000 -0.01236 -0.01165 1.76411 A32 1.84898 -0.00042 0.00000 -0.03990 -0.04207 1.80691 A33 2.09518 -0.00043 0.00000 -0.00286 -0.00313 2.09205 A34 2.11802 0.00006 0.00000 0.00530 0.00529 2.12331 A35 2.05687 0.00040 0.00000 -0.00359 -0.00344 2.05344 A36 1.74278 0.00052 0.00000 0.03358 0.03345 1.77623 A37 0.79612 -0.00014 0.00000 -0.00196 -0.00207 0.79405 A38 2.21778 -0.00027 0.00000 -0.00846 -0.01016 2.20763 A39 1.61588 0.00012 0.00000 -0.00717 -0.00671 1.60917 A40 1.19619 -0.00015 0.00000 0.01969 0.02091 1.21710 A41 1.36125 0.00102 0.00000 0.06976 0.07066 1.43191 A42 1.98726 -0.00035 0.00000 0.00889 0.00624 1.99351 A43 2.08046 0.00073 0.00000 0.00892 0.00940 2.08987 A44 2.11220 -0.00026 0.00000 -0.00604 -0.00601 2.10618 A45 2.01447 -0.00052 0.00000 -0.00534 -0.00587 2.00861 A46 2.43880 -0.00038 0.00000 -0.06848 -0.06935 2.36944 A47 1.53352 0.00077 0.00000 0.02507 0.02318 1.55671 A48 2.16192 -0.00072 0.00000 -0.02945 -0.02895 2.13297 A49 2.10493 0.00101 0.00000 0.01500 0.01426 2.11919 A50 2.07082 -0.00029 0.00000 -0.01317 -0.01299 2.05783 A51 2.09629 -0.00074 0.00000 -0.00466 -0.00438 2.09190 A52 0.80598 0.00038 0.00000 -0.00236 -0.00193 0.80405 A53 2.27358 -0.00015 0.00000 -0.05504 -0.05668 2.21689 A54 1.28166 0.00023 0.00000 0.06552 0.06634 1.34800 A55 1.80827 -0.00048 0.00000 -0.05534 -0.05352 1.75475 A56 1.44254 0.00050 0.00000 0.03986 0.04002 1.48256 A57 1.60922 -0.00065 0.00000 -0.09901 -0.09832 1.51089 A58 1.98560 0.00042 0.00000 0.03865 0.03745 2.02304 A59 2.09513 0.00052 0.00000 0.00063 -0.00272 2.09241 A60 2.13278 -0.00062 0.00000 -0.02317 -0.02272 2.11005 A61 1.99691 0.00003 0.00000 0.02830 0.03122 2.02813 D1 2.87174 0.00006 0.00000 -0.06181 -0.06087 2.81087 D2 0.15415 -0.00033 0.00000 -0.06497 -0.06472 0.08943 D3 -1.17111 -0.00059 0.00000 -0.06623 -0.06696 -1.23807 D4 0.20373 -0.00046 0.00000 -0.06970 -0.06986 0.13387 D5 -2.51387 -0.00086 0.00000 -0.07286 -0.07371 -2.58757 D6 2.44406 -0.00111 0.00000 -0.07412 -0.07595 2.36811 D7 -1.25037 -0.00034 0.00000 -0.05726 -0.05814 -1.30851 D8 2.31523 -0.00073 0.00000 -0.06042 -0.06199 2.25323 D9 0.98997 -0.00098 0.00000 -0.06169 -0.06423 0.92574 D10 -1.55921 -0.00019 0.00000 -0.09885 -0.09844 -1.65766 D11 2.00638 -0.00058 0.00000 -0.10201 -0.10230 1.90408 D12 0.68112 -0.00083 0.00000 -0.10328 -0.10454 0.57659 D13 -2.06044 0.00001 0.00000 -0.08038 -0.07793 -2.13837 D14 1.50515 -0.00038 0.00000 -0.08354 -0.08178 1.42337 D15 0.17990 -0.00063 0.00000 -0.08480 -0.08402 0.09588 D16 1.97670 0.00006 0.00000 0.07847 0.07851 2.05521 D17 -2.16960 0.00034 0.00000 0.07619 0.07579 -2.09380 D18 -2.33425 0.00042 0.00000 -0.01081 -0.01042 -2.34466 D19 2.50843 -0.00004 0.00000 -0.00082 -0.00108 2.50734 D20 2.80787 0.00042 0.00000 0.11438 0.11372 2.92159 D21 2.58363 0.00067 0.00000 0.00999 0.01002 2.59366 D22 3.02178 0.00032 0.00000 0.02037 0.02029 3.04208 D23 2.96945 0.00028 0.00000 0.07875 0.07934 3.04878 D24 -0.92898 0.00003 0.00000 0.07318 0.07278 -0.85620 D25 -2.27011 -0.00011 0.00000 -0.00680 -0.00732 -2.27742 D26 -2.84217 0.00005 0.00000 -0.00096 -0.00155 -2.84372 D27 2.49497 -0.00007 0.00000 -0.05677 -0.05701 2.43797 D28 1.76189 0.00045 0.00000 0.08658 0.08539 1.84728 D29 -0.12744 0.00022 0.00000 -0.00440 -0.00345 -0.13089 D30 -1.12931 -0.00029 0.00000 -0.03168 -0.03279 -1.16209 D31 -1.86239 0.00024 0.00000 0.11167 0.10961 -1.75279 D32 2.53146 0.00001 0.00000 0.02069 0.02077 2.55223 D33 -1.79945 -0.00066 0.00000 -0.10381 -0.10417 -1.90362 D34 -2.53254 -0.00014 0.00000 0.03955 0.03822 -2.49432 D35 1.86131 -0.00037 0.00000 -0.05143 -0.05061 1.81070 D36 -2.31084 -0.00061 0.00000 -0.10891 -0.10910 -2.41994 D37 -3.04393 -0.00009 0.00000 0.03445 0.03330 -3.01063 D38 1.34993 -0.00032 0.00000 -0.05653 -0.05554 1.29438 D39 -2.84269 -0.00041 0.00000 -0.10311 -0.10337 -2.94607 D40 2.70741 0.00011 0.00000 0.04024 0.03902 2.74643 D41 0.81807 -0.00012 0.00000 -0.05074 -0.04982 0.76826 D42 1.86198 0.00040 0.00000 0.10570 0.10510 1.96708 D43 -0.29454 0.00047 0.00000 0.11464 0.11525 -0.17929 D44 -2.44539 -0.00008 0.00000 0.11866 0.11807 -2.32732 D45 1.68128 -0.00002 0.00000 0.12760 0.12822 1.80950 D46 -1.77203 -0.00073 0.00000 0.00262 0.00127 -1.77076 D47 2.35464 -0.00066 0.00000 0.01155 0.01142 2.36606 D48 0.86915 -0.00010 0.00000 0.11804 0.12043 0.98958 D49 -1.17957 -0.00030 0.00000 0.06228 0.06302 -1.11654 D50 2.11342 0.00041 0.00000 -0.03923 -0.03961 2.07380 D51 0.03402 -0.00036 0.00000 -0.02898 -0.02885 0.00517 D52 -2.67988 -0.00013 0.00000 -0.02121 -0.02092 -2.70080 D53 -0.85115 0.00021 0.00000 -0.03119 -0.03091 -0.88206 D54 -2.93055 -0.00056 0.00000 -0.02094 -0.02015 -2.95069 D55 0.63874 -0.00033 0.00000 -0.01317 -0.01221 0.62652 D56 -0.19021 0.00035 0.00000 -0.07628 -0.07520 -0.26541 D57 -0.93877 0.00011 0.00000 -0.07937 -0.07825 -1.01701 D58 2.04311 -0.00012 0.00000 -0.09999 -0.09951 1.94360 D59 0.80637 0.00036 0.00000 -0.03900 -0.03943 0.76694 D60 0.05781 0.00011 0.00000 -0.04209 -0.04248 0.01534 D61 3.03969 -0.00012 0.00000 -0.06271 -0.06374 2.97594 D62 -2.16195 0.00024 0.00000 -0.03118 -0.03091 -2.19286 D63 -2.91050 0.00000 0.00000 -0.03427 -0.03396 -2.94446 D64 0.07137 -0.00023 0.00000 -0.05488 -0.05523 0.01614 D65 1.41687 0.00046 0.00000 0.04704 0.04439 1.46125 D66 2.95781 -0.00008 0.00000 -0.04513 -0.04622 2.91160 D67 -0.56435 -0.00027 0.00000 -0.02097 -0.02129 -0.58563 D68 -1.56268 0.00065 0.00000 0.06870 0.06680 -1.49588 D69 -0.02173 0.00011 0.00000 -0.02347 -0.02381 -0.04554 D70 2.73929 -0.00008 0.00000 0.00068 0.00113 2.74042 Item Value Threshold Converged? Maximum Force 0.003829 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.207474 0.001800 NO RMS Displacement 0.047179 0.001200 NO Predicted change in Energy=-2.021823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520633 1.121484 0.859553 2 6 0 -0.298306 0.913547 0.266685 3 1 0 -1.964925 0.306062 1.448154 4 1 0 -2.230533 1.846681 0.432031 5 1 0 0.010387 1.569251 -0.560396 6 1 0 0.180479 -0.074800 0.311058 7 6 0 -0.434039 3.302294 2.105222 8 6 0 -1.299828 2.343676 2.583259 9 1 0 -0.789003 4.333902 1.949995 10 1 0 -2.343042 2.611927 2.803102 11 1 0 -0.921055 1.466362 3.123685 12 6 0 0.824038 2.967655 1.602411 13 6 0 1.251184 1.654142 1.545136 14 1 0 1.400971 3.754495 1.091901 15 1 0 2.139845 1.393074 0.955633 16 1 0 0.948468 0.931952 2.307213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374341 0.000000 3 H 1.099436 2.131320 0.000000 4 H 1.101201 2.152110 1.864554 0.000000 5 H 2.135597 1.099682 3.087357 2.466495 0.000000 6 H 2.150750 1.099107 2.457804 3.085402 1.868494 7 C 2.736478 3.017408 3.428229 2.854079 3.210369 8 C 2.124540 2.900832 2.425425 2.396038 3.492701 9 H 3.470443 3.843584 4.225888 3.250921 3.818950 10 H 2.583633 3.674078 2.701087 2.494040 4.235436 11 H 2.367431 2.975882 2.289840 3.017346 3.801398 12 C 3.075332 2.695028 3.858262 3.457857 2.700980 13 C 2.904603 2.140990 3.488564 3.660386 2.445414 14 H 3.939861 3.411672 4.831963 4.154877 3.072311 15 H 3.671797 2.578600 4.274730 4.424943 2.619919 16 H 2.868467 2.391347 3.101222 3.802510 3.083720 6 7 8 9 10 6 H 0.000000 7 C 3.873166 0.000000 8 C 3.633625 1.377337 0.000000 9 H 4.802360 1.101957 2.150108 0.000000 10 H 4.449376 2.146610 1.099357 2.471442 0.000000 11 H 3.391081 2.155249 1.097820 3.101253 1.853952 12 C 3.367238 1.395549 2.421202 2.142276 3.405671 13 C 2.378781 2.422824 2.839158 3.392254 3.926613 14 H 4.094242 2.144427 3.392473 2.422401 4.272154 15 H 2.531649 3.404637 3.922265 4.267947 4.999502 16 H 2.363893 2.751481 2.669082 3.836623 3.728574 11 12 13 14 15 11 H 0.000000 12 C 2.759258 0.000000 13 C 2.691784 1.382407 0.000000 14 H 3.841290 1.101176 2.153913 0.000000 15 H 3.751658 2.151505 1.097902 2.478066 0.000000 16 H 2.108872 2.157850 1.092683 3.106202 1.859780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536926 -0.555159 -0.190136 2 6 0 1.373181 0.804203 -0.309041 3 1 0 2.096432 -0.943760 0.672825 4 1 0 1.527654 -1.197329 -1.084661 5 1 0 1.106775 1.224321 -1.289770 6 1 0 1.864645 1.487575 0.397713 7 6 0 -1.186930 -0.792834 -0.301604 8 6 0 -0.267052 -1.453855 0.481934 9 1 0 -1.720277 -1.336052 -1.098326 10 1 0 -0.065928 -2.520072 0.304973 11 1 0 -0.035349 -1.098294 1.494406 12 6 0 -1.313528 0.596563 -0.268326 13 6 0 -0.507104 1.374513 0.541319 14 1 0 -1.950753 1.074356 -1.028752 15 1 0 -0.471922 2.462098 0.395341 16 1 0 -0.164239 1.006567 1.511378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787869 3.8435786 2.4505700 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2026120145 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112417747515 A.U. after 15 cycles Convg = 0.2645D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005833524 -0.002337962 -0.000860828 2 6 0.002730705 0.000017610 -0.004462476 3 1 -0.002503194 0.000679317 0.001323958 4 1 0.001136193 0.000529737 0.002275800 5 1 0.002069978 -0.001445596 -0.000665340 6 1 0.001356326 0.000371124 0.000299888 7 6 -0.002793749 0.003398704 0.000044514 8 6 -0.001399935 0.002134724 0.003948849 9 1 -0.000838519 0.000339976 0.000238134 10 1 -0.000113396 -0.000895054 -0.000241637 11 1 -0.000180441 -0.002663004 0.000260185 12 6 0.005681110 -0.004516173 -0.001817368 13 6 -0.000507655 0.009272604 -0.003381450 14 1 0.000839798 -0.000050496 -0.000685625 15 1 0.001056560 -0.000519182 0.001358632 16 1 -0.000700255 -0.004316328 0.002364766 ------------------------------------------------------------------- Cartesian Forces: Max 0.009272604 RMS 0.002601687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005818262 RMS 0.000960956 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05095 -0.00137 0.00149 0.00284 0.00396 Eigenvalues --- 0.00561 0.00632 0.00775 0.00876 0.01102 Eigenvalues --- 0.01176 0.01224 0.01336 0.01441 0.01616 Eigenvalues --- 0.01793 0.01861 0.01985 0.02084 0.02358 Eigenvalues --- 0.02536 0.02939 0.03480 0.03831 0.05227 Eigenvalues --- 0.05521 0.06909 0.08247 0.16046 0.22806 Eigenvalues --- 0.25230 0.26789 0.28800 0.32359 0.35139 Eigenvalues --- 0.35440 0.36040 0.37771 0.52028 0.53798 Eigenvalues --- 0.57883 0.62334 Eigenvectors required to have negative eigenvalues: R12 R5 R8 R11 R14 1 0.39959 0.30090 0.22277 0.21181 0.20495 D67 A58 A25 D70 D55 1 0.20190 -0.16137 -0.15843 0.15573 -0.15346 RFO step: Lambda0=9.903010764D-05 Lambda=-2.48602613D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.672 Iteration 1 RMS(Cart)= 0.04027393 RMS(Int)= 0.00192486 Iteration 2 RMS(Cart)= 0.00143171 RMS(Int)= 0.00094204 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00094204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59713 0.00582 0.00000 0.01572 0.01681 2.61394 R2 2.07763 0.00114 0.00000 -0.00227 -0.00176 2.07587 R3 2.08097 -0.00049 0.00000 0.00752 0.00786 2.08883 R4 5.17119 0.00082 0.00000 -0.05037 -0.05201 5.11918 R5 4.01480 0.00110 0.00000 -0.03963 -0.04139 3.97341 R6 4.47380 0.00052 0.00000 0.00287 0.00224 4.47604 R7 5.81154 0.00164 0.00000 -0.00510 -0.00633 5.80521 R8 5.48890 0.00231 0.00000 0.04424 0.04287 5.53177 R9 2.07810 0.00069 0.00000 0.00462 0.00571 2.08381 R10 2.07701 0.00027 0.00000 -0.00048 -0.00048 2.07653 R11 5.09287 -0.00055 0.00000 0.02491 0.02371 5.11657 R12 4.04588 -0.00021 0.00000 -0.00254 -0.00197 4.04392 R13 4.51899 0.00097 0.00000 -0.04003 -0.03999 4.47900 R14 4.58339 0.00019 0.00000 -0.09074 -0.09025 4.49314 R15 5.39343 -0.00076 0.00000 -0.08789 -0.08683 5.30660 R16 4.52786 -0.00026 0.00000 0.02953 0.03087 4.55873 R17 4.62116 -0.00050 0.00000 -0.02771 -0.02665 4.59451 R18 2.60279 0.00207 0.00000 0.00577 0.00625 2.60904 R19 2.08240 0.00055 0.00000 -0.00038 -0.00038 2.08202 R20 2.63721 0.00511 0.00000 0.01452 0.01489 2.65209 R21 2.07748 -0.00016 0.00000 -0.00283 -0.00283 2.07466 R22 2.07458 0.00124 0.00000 0.00925 0.01025 2.08483 R23 2.61237 -0.00322 0.00000 -0.01480 -0.01275 2.59962 R24 2.08092 0.00072 0.00000 0.00182 0.00182 2.08274 R25 2.07473 0.00025 0.00000 -0.00182 -0.00182 2.07291 R26 2.06487 0.00367 0.00000 0.03156 0.03222 2.09709 A1 2.06934 0.00100 0.00000 0.01119 0.01141 2.08074 A2 2.10078 -0.00014 0.00000 -0.01920 -0.02031 2.08047 A3 1.53458 0.00013 0.00000 0.01851 0.01744 1.55201 A4 1.92261 0.00049 0.00000 -0.00602 -0.00848 1.91413 A5 1.78171 0.00038 0.00000 -0.04776 -0.04893 1.73278 A6 2.02168 -0.00058 0.00000 0.00993 0.01095 2.03264 A7 2.10346 -0.00018 0.00000 -0.00867 -0.00956 2.09390 A8 1.26441 -0.00058 0.00000 0.00195 0.00424 1.26865 A9 2.24467 0.00031 0.00000 0.03261 0.03149 2.27615 A10 1.97717 0.00094 0.00000 0.05924 0.05858 2.03575 A11 2.02486 -0.00028 0.00000 0.05298 0.05256 2.07743 A12 1.76189 -0.00001 0.00000 -0.04957 -0.04971 1.71219 A13 2.19698 -0.00067 0.00000 -0.06351 -0.06414 2.13284 A14 0.86057 0.00060 0.00000 0.00801 0.00859 0.86916 A15 0.88600 0.00015 0.00000 -0.00063 -0.00013 0.88587 A16 0.90133 0.00109 0.00000 0.00579 0.00632 0.90765 A17 1.16345 0.00057 0.00000 -0.00318 -0.00240 1.16105 A18 1.03380 0.00084 0.00000 0.00089 0.00169 1.03549 A19 1.05396 0.00068 0.00000 -0.00930 -0.00841 1.04555 A20 2.07590 0.00088 0.00000 0.01194 0.01241 2.08831 A21 2.10141 0.00014 0.00000 -0.01242 -0.01337 2.08804 A22 1.66538 -0.00109 0.00000 0.04196 0.04188 1.70726 A23 2.03115 -0.00073 0.00000 0.00525 0.00582 2.03697 A24 1.37086 0.00011 0.00000 0.03687 0.03744 1.40830 A25 2.08384 0.00040 0.00000 -0.00626 -0.00843 2.07540 A26 2.07597 -0.00028 0.00000 -0.02346 -0.02497 2.05099 A27 1.54247 0.00045 0.00000 -0.01687 -0.01569 1.52678 A28 1.31332 -0.00010 0.00000 -0.06058 -0.06017 1.25315 A29 0.86859 0.00025 0.00000 0.00089 0.00151 0.87010 A30 2.15800 0.00014 0.00000 -0.02055 -0.02075 2.13725 A31 1.76411 0.00021 0.00000 -0.02957 -0.02842 1.73569 A32 1.80691 -0.00050 0.00000 -0.00902 -0.01083 1.79608 A33 2.09205 -0.00010 0.00000 -0.00279 -0.00329 2.08876 A34 2.12331 -0.00050 0.00000 -0.00144 -0.00124 2.12207 A35 2.05344 0.00063 0.00000 0.00491 0.00508 2.05852 A36 1.77623 0.00002 0.00000 -0.02234 -0.02242 1.75382 A37 0.79405 -0.00002 0.00000 0.00969 0.00961 0.80366 A38 2.20763 -0.00035 0.00000 0.01262 0.01042 2.21804 A39 1.60917 -0.00054 0.00000 -0.06164 -0.06177 1.54740 A40 1.21710 -0.00041 0.00000 0.04180 0.04340 1.26050 A41 1.43191 0.00024 0.00000 0.01211 0.01399 1.44589 A42 1.99351 -0.00058 0.00000 0.03431 0.03169 2.02520 A43 2.08987 0.00044 0.00000 0.00970 0.00984 2.09970 A44 2.10618 0.00023 0.00000 -0.00483 -0.00456 2.10162 A45 2.00861 -0.00015 0.00000 0.00096 0.00051 2.00912 A46 2.36944 0.00030 0.00000 -0.00008 -0.00055 2.36889 A47 1.55671 0.00071 0.00000 -0.00988 -0.01085 1.54586 A48 2.13297 -0.00053 0.00000 0.02801 0.02813 2.16110 A49 2.11919 0.00036 0.00000 -0.00006 -0.00021 2.11898 A50 2.05783 0.00016 0.00000 0.00198 0.00216 2.05999 A51 2.09190 -0.00048 0.00000 -0.00107 -0.00121 2.09070 A52 0.80405 0.00124 0.00000 0.00274 0.00330 0.80735 A53 2.21689 0.00105 0.00000 0.08148 0.08083 2.29772 A54 1.34800 -0.00048 0.00000 0.00883 0.00918 1.35718 A55 1.75475 -0.00002 0.00000 0.08544 0.08458 1.83933 A56 1.48256 0.00072 0.00000 0.05474 0.05492 1.53748 A57 1.51089 -0.00035 0.00000 0.05869 0.05868 1.56957 A58 2.02304 -0.00007 0.00000 -0.02667 -0.02864 1.99440 A59 2.09241 -0.00049 0.00000 0.02595 0.02278 2.11519 A60 2.11005 0.00080 0.00000 -0.00703 -0.00698 2.10307 A61 2.02813 -0.00047 0.00000 -0.04609 -0.04618 1.98195 D1 2.81087 0.00026 0.00000 -0.07133 -0.07068 2.74019 D2 0.08943 -0.00035 0.00000 -0.08544 -0.08531 0.00412 D3 -1.23807 0.00041 0.00000 -0.04011 -0.04002 -1.27809 D4 0.13387 -0.00026 0.00000 -0.07868 -0.07852 0.05535 D5 -2.58757 -0.00087 0.00000 -0.09278 -0.09315 -2.68072 D6 2.36811 -0.00011 0.00000 -0.04746 -0.04786 2.32025 D7 -1.30851 0.00046 0.00000 -0.06628 -0.06691 -1.37541 D8 2.25323 -0.00015 0.00000 -0.08039 -0.08153 2.17170 D9 0.92574 0.00060 0.00000 -0.03506 -0.03625 0.88949 D10 -1.65766 0.00018 0.00000 -0.10682 -0.10639 -1.76405 D11 1.90408 -0.00043 0.00000 -0.12092 -0.12101 1.78307 D12 0.57659 0.00033 0.00000 -0.07560 -0.07573 0.50086 D13 -2.13837 -0.00012 0.00000 -0.09239 -0.09072 -2.22909 D14 1.42337 -0.00073 0.00000 -0.10650 -0.10535 1.31802 D15 0.09588 0.00003 0.00000 -0.06117 -0.06007 0.03581 D16 2.05521 -0.00007 0.00000 0.07326 0.07321 2.12841 D17 -2.09380 0.00116 0.00000 0.09639 0.09549 -1.99832 D18 -2.34466 0.00014 0.00000 -0.01099 -0.01025 -2.35491 D19 2.50734 -0.00034 0.00000 0.00809 0.00816 2.51551 D20 2.92159 0.00020 0.00000 0.09256 0.09168 3.01327 D21 2.59366 0.00070 0.00000 0.00834 0.00833 2.60199 D22 3.04208 -0.00018 0.00000 0.01034 0.01044 3.05252 D23 3.04878 0.00026 0.00000 0.09932 0.10022 -3.13418 D24 -0.85620 -0.00039 0.00000 0.08523 0.08566 -0.77055 D25 -2.27742 -0.00002 0.00000 -0.00131 -0.00140 -2.27882 D26 -2.84372 -0.00003 0.00000 -0.00447 -0.00447 -2.84819 D27 2.43797 -0.00014 0.00000 -0.04252 -0.04281 2.39516 D28 1.84728 0.00051 0.00000 -0.00051 -0.00036 1.84691 D29 -0.13089 0.00137 0.00000 0.04454 0.04477 -0.08613 D30 -1.16209 -0.00100 0.00000 -0.02174 -0.02360 -1.18569 D31 -1.75279 -0.00035 0.00000 0.02027 0.01885 -1.73394 D32 2.55223 0.00050 0.00000 0.06531 0.06398 2.61621 D33 -1.90362 -0.00101 0.00000 -0.09587 -0.09641 -2.00003 D34 -2.49432 -0.00036 0.00000 -0.05386 -0.05396 -2.54828 D35 1.81070 0.00049 0.00000 -0.00882 -0.00883 1.80187 D36 -2.41994 -0.00120 0.00000 -0.10944 -0.11004 -2.52998 D37 -3.01063 -0.00055 0.00000 -0.06743 -0.06759 -3.07822 D38 1.29438 0.00030 0.00000 -0.02238 -0.02246 1.27192 D39 -2.94607 -0.00134 0.00000 -0.11214 -0.11280 -3.05887 D40 2.74643 -0.00069 0.00000 -0.07013 -0.07036 2.67607 D41 0.76826 0.00016 0.00000 -0.02509 -0.02523 0.74303 D42 1.96708 0.00047 0.00000 0.08056 0.07982 2.04690 D43 -0.17929 -0.00005 0.00000 0.07443 0.07410 -0.10519 D44 -2.32732 -0.00032 0.00000 0.10500 0.10429 -2.22303 D45 1.80950 -0.00084 0.00000 0.09888 0.09857 1.90806 D46 -1.77076 0.00070 0.00000 -0.00042 -0.00134 -1.77210 D47 2.36606 0.00018 0.00000 -0.00654 -0.00706 2.35900 D48 0.98958 -0.00016 0.00000 0.05128 0.05092 1.04050 D49 -1.11654 -0.00026 0.00000 0.08843 0.08807 -1.02847 D50 2.07380 -0.00010 0.00000 -0.07100 -0.07251 2.00130 D51 0.00517 0.00065 0.00000 0.00496 0.00529 0.01046 D52 -2.70080 -0.00069 0.00000 -0.01067 -0.01040 -2.71120 D53 -0.88206 -0.00040 0.00000 -0.07581 -0.07657 -0.95862 D54 -2.95069 0.00035 0.00000 0.00015 0.00123 -2.94946 D55 0.62652 -0.00099 0.00000 -0.01548 -0.01446 0.61206 D56 -0.26541 0.00054 0.00000 -0.05923 -0.05882 -0.32423 D57 -1.01701 0.00022 0.00000 -0.03677 -0.03613 -1.05314 D58 1.94360 0.00043 0.00000 -0.03150 -0.03148 1.91212 D59 0.76694 0.00055 0.00000 -0.01570 -0.01652 0.75042 D60 0.01534 0.00023 0.00000 0.00676 0.00617 0.02150 D61 2.97594 0.00044 0.00000 0.01203 0.01082 2.98676 D62 -2.19286 0.00033 0.00000 -0.01965 -0.01967 -2.21254 D63 -2.94446 0.00001 0.00000 0.00282 0.00301 -2.94145 D64 0.01614 0.00022 0.00000 0.00808 0.00767 0.02381 D65 1.46125 0.00093 0.00000 -0.00360 -0.00605 1.45520 D66 2.91160 0.00102 0.00000 0.09289 0.09279 3.00439 D67 -0.58563 0.00040 0.00000 -0.00491 -0.00535 -0.59098 D68 -1.49588 0.00065 0.00000 -0.00928 -0.01113 -1.50701 D69 -0.04554 0.00074 0.00000 0.08721 0.08771 0.04217 D70 2.74042 0.00011 0.00000 -0.01059 -0.01042 2.72999 Item Value Threshold Converged? Maximum Force 0.005818 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.208665 0.001800 NO RMS Displacement 0.040198 0.001200 NO Predicted change in Energy=-1.417582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542753 1.161003 0.847913 2 6 0 -0.308768 0.891770 0.283870 3 1 0 -2.048247 0.378762 1.430394 4 1 0 -2.191244 1.927635 0.385787 5 1 0 0.034022 1.478920 -0.584292 6 1 0 0.147159 -0.098516 0.421479 7 6 0 -0.444004 3.291284 2.110090 8 6 0 -1.289024 2.310603 2.590076 9 1 0 -0.820838 4.317704 1.974730 10 1 0 -2.334470 2.547553 2.827133 11 1 0 -0.880787 1.425415 3.106727 12 6 0 0.820079 2.980283 1.585704 13 6 0 1.262363 1.680212 1.504232 14 1 0 1.384552 3.783117 1.084166 15 1 0 2.192397 1.428329 0.979956 16 1 0 0.973570 0.937628 2.276678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383239 0.000000 3 H 1.098504 2.145573 0.000000 4 H 1.105362 2.151074 1.873675 0.000000 5 H 2.153718 1.102703 3.099218 2.468645 0.000000 6 H 2.150357 1.098850 2.462826 3.094300 1.874214 7 C 2.708954 3.018449 3.393871 2.808132 3.282205 8 C 2.102639 2.879683 2.377665 2.412375 3.538186 9 H 3.428650 3.854640 4.161502 3.180438 3.916386 10 H 2.542960 3.648735 2.595468 2.522891 4.288304 11 H 2.368619 2.929250 2.295330 3.061542 3.803072 12 C 3.071984 2.707573 3.875477 3.408216 2.753336 13 C 2.927287 2.139948 3.558000 3.638618 2.431311 14 H 3.937056 3.444952 4.847021 4.088626 3.149128 15 H 3.747031 2.651085 4.391759 4.451814 2.666086 16 H 2.902266 2.370185 3.187461 3.817281 3.059558 6 7 8 9 10 6 H 0.000000 7 C 3.832965 0.000000 8 C 3.545319 1.380644 0.000000 9 H 4.780440 1.101755 2.150884 0.000000 10 H 4.352853 2.154332 1.097861 2.480143 0.000000 11 H 3.254166 2.159984 1.103242 3.106501 1.857568 12 C 3.359649 1.403428 2.430133 2.152358 3.417540 13 C 2.362183 2.423697 2.843593 3.393738 3.929319 14 H 4.127635 2.153610 3.403538 2.437751 4.289018 15 H 2.612690 3.420294 3.935884 4.291578 5.015700 16 H 2.279981 2.752629 2.665072 3.838748 3.719944 11 12 13 14 15 11 H 0.000000 12 C 2.761171 0.000000 13 C 2.688122 1.375658 0.000000 14 H 3.844642 1.102141 2.147928 0.000000 15 H 3.737328 2.158413 1.096938 2.491686 0.000000 16 H 2.089392 2.161814 1.109732 3.112523 1.846026 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590621 -0.344043 -0.224600 2 6 0 1.249126 0.995366 -0.276693 3 1 0 2.218983 -0.705496 0.600763 4 1 0 1.624470 -0.928813 -1.162003 5 1 0 0.964899 1.448783 -1.240842 6 1 0 1.612299 1.679426 0.502819 7 6 0 -1.045092 -0.966106 -0.291570 8 6 0 -0.033644 -1.460659 0.507534 9 1 0 -1.482164 -1.604539 -1.075941 10 1 0 0.341847 -2.481369 0.357678 11 1 0 0.139592 -1.040919 1.512995 12 6 0 -1.390822 0.394038 -0.282220 13 6 0 -0.719062 1.299092 0.506483 14 1 0 -2.100253 0.753354 -1.045314 15 1 0 -0.904215 2.376704 0.418492 16 1 0 -0.322222 0.996740 1.497748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3636609 3.8582379 2.4503109 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1511686507 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112340997677 A.U. after 13 cycles Convg = 0.9226D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002164413 0.001445144 -0.004995876 2 6 -0.001200685 0.000743418 -0.001336515 3 1 -0.002212418 -0.000046241 0.000109002 4 1 0.001393435 -0.002467754 0.003350668 5 1 0.000346833 -0.002446957 0.002068133 6 1 0.000623793 -0.000623447 -0.001993454 7 6 0.003179228 0.000478689 -0.002012543 8 6 0.002698360 -0.000116373 0.001117892 9 1 -0.000049771 0.000108934 0.000169726 10 1 -0.000315206 0.000425595 0.000794655 11 1 -0.001322512 0.000414259 -0.000686480 12 6 -0.004953356 0.004477026 0.000580586 13 6 0.000128424 -0.005539995 0.010144078 14 1 -0.000125710 0.000013450 -0.000142434 15 1 -0.001132615 0.000427256 -0.003372773 16 1 0.000777786 0.002706996 -0.003794665 ------------------------------------------------------------------- Cartesian Forces: Max 0.010144078 RMS 0.002561051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004017323 RMS 0.000770683 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05101 -0.00145 0.00175 0.00285 0.00507 Eigenvalues --- 0.00607 0.00711 0.00816 0.00911 0.01106 Eigenvalues --- 0.01175 0.01218 0.01340 0.01469 0.01672 Eigenvalues --- 0.01795 0.01885 0.02027 0.02128 0.02387 Eigenvalues --- 0.02547 0.02915 0.03530 0.03849 0.05230 Eigenvalues --- 0.05512 0.06924 0.08270 0.16210 0.22811 Eigenvalues --- 0.25383 0.26931 0.28846 0.32521 0.35143 Eigenvalues --- 0.35449 0.36049 0.37936 0.52090 0.53799 Eigenvalues --- 0.58134 0.62693 Eigenvectors required to have negative eigenvalues: R12 R5 R8 R11 R14 1 -0.40021 -0.30090 -0.22076 -0.20931 -0.20262 D67 A58 A25 D70 D55 1 -0.20024 0.16368 0.16022 -0.15493 0.15323 RFO step: Lambda0=2.985987010D-05 Lambda=-2.98097015D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.03566273 RMS(Int)= 0.00163953 Iteration 2 RMS(Cart)= 0.00117130 RMS(Int)= 0.00087498 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00087498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61394 -0.00011 0.00000 -0.00320 -0.00246 2.61148 R2 2.07587 0.00079 0.00000 -0.00271 -0.00258 2.07329 R3 2.08883 -0.00306 0.00000 -0.00907 -0.00838 2.08045 R4 5.11918 0.00066 0.00000 -0.00687 -0.00776 5.11142 R5 3.97341 0.00083 0.00000 0.02549 0.02365 3.99707 R6 4.47604 0.00016 0.00000 0.01270 0.01206 4.48810 R7 5.80521 -0.00066 0.00000 -0.04812 -0.04936 5.75584 R8 5.53177 -0.00111 0.00000 -0.04347 -0.04342 5.48835 R9 2.08381 -0.00291 0.00000 -0.00611 -0.00628 2.07753 R10 2.07653 0.00057 0.00000 0.00548 0.00548 2.08201 R11 5.11657 0.00118 0.00000 0.00372 0.00319 5.11976 R12 4.04392 0.00032 0.00000 -0.03540 -0.03513 4.00879 R13 4.47900 -0.00028 0.00000 0.00561 0.00590 4.48490 R14 4.49314 0.00100 0.00000 0.02382 0.02567 4.51880 R15 5.30660 -0.00012 0.00000 -0.11870 -0.11848 5.18812 R16 4.55873 -0.00062 0.00000 -0.00941 -0.00955 4.54917 R17 4.59451 0.00012 0.00000 -0.05271 -0.05188 4.54264 R18 2.60904 0.00027 0.00000 0.00645 0.00726 2.61630 R19 2.08202 0.00010 0.00000 -0.00097 -0.00097 2.08104 R20 2.65209 -0.00362 0.00000 -0.00877 -0.00833 2.64376 R21 2.07466 0.00056 0.00000 0.00044 0.00044 2.07510 R22 2.08483 -0.00099 0.00000 -0.00130 -0.00103 2.08380 R23 2.59962 0.00291 0.00000 0.02029 0.02096 2.62058 R24 2.08274 0.00001 0.00000 -0.00201 -0.00201 2.08074 R25 2.07291 0.00055 0.00000 0.00190 0.00190 2.07481 R26 2.09709 -0.00402 0.00000 -0.01748 -0.01724 2.07985 A1 2.08074 0.00041 0.00000 0.03480 0.03362 2.11437 A2 2.08047 0.00022 0.00000 0.00530 0.00541 2.08588 A3 1.55201 0.00003 0.00000 0.02200 0.02133 1.57334 A4 1.91413 -0.00006 0.00000 -0.00470 -0.00672 1.90741 A5 1.73278 0.00038 0.00000 -0.03198 -0.03307 1.69971 A6 2.03264 -0.00067 0.00000 -0.03470 -0.03389 1.99875 A7 2.09390 0.00000 0.00000 0.01670 0.01475 2.10865 A8 1.26865 -0.00003 0.00000 0.04128 0.04345 1.31210 A9 2.27615 0.00015 0.00000 0.07134 0.06906 2.34522 A10 2.03575 -0.00014 0.00000 0.08228 0.08120 2.11694 A11 2.07743 -0.00031 0.00000 -0.00783 -0.00848 2.06895 A12 1.71219 -0.00024 0.00000 -0.07106 -0.07074 1.64145 A13 2.13284 0.00050 0.00000 -0.06058 -0.06006 2.07278 A14 0.86916 0.00005 0.00000 0.00549 0.00601 0.87517 A15 0.88587 -0.00019 0.00000 0.00313 0.00323 0.88910 A16 0.90765 -0.00060 0.00000 0.00391 0.00412 0.91177 A17 1.16105 -0.00057 0.00000 -0.00848 -0.00871 1.15233 A18 1.03549 -0.00003 0.00000 0.00632 0.00686 1.04235 A19 1.04555 -0.00029 0.00000 -0.01257 -0.01249 1.03306 A20 2.08831 0.00026 0.00000 0.01672 0.01689 2.10520 A21 2.08804 0.00069 0.00000 -0.00242 -0.00202 2.08602 A22 1.70726 -0.00027 0.00000 0.01699 0.01689 1.72415 A23 2.03697 -0.00093 0.00000 -0.02678 -0.02760 2.00937 A24 1.40830 0.00019 0.00000 0.01450 0.01520 1.42350 A25 2.07540 -0.00031 0.00000 -0.01953 -0.02022 2.05518 A26 2.05099 0.00049 0.00000 0.04407 0.04381 2.09480 A27 1.52678 -0.00014 0.00000 0.04226 0.04196 1.56874 A28 1.25315 0.00069 0.00000 0.02751 0.02788 1.28102 A29 0.87010 -0.00016 0.00000 0.00135 0.00158 0.87168 A30 2.13725 -0.00011 0.00000 -0.00390 -0.00400 2.13325 A31 1.73569 0.00049 0.00000 -0.00814 -0.00735 1.72834 A32 1.79608 -0.00009 0.00000 -0.03201 -0.03299 1.76309 A33 2.08876 0.00022 0.00000 0.00165 0.00203 2.09079 A34 2.12207 0.00013 0.00000 -0.01204 -0.01268 2.10939 A35 2.05852 -0.00034 0.00000 0.01020 0.01033 2.06885 A36 1.75382 0.00020 0.00000 0.00335 0.00275 1.75656 A37 0.80366 -0.00067 0.00000 -0.01277 -0.01263 0.79103 A38 2.21804 0.00003 0.00000 -0.00854 -0.01262 2.20542 A39 1.54740 0.00002 0.00000 -0.03909 -0.03776 1.50964 A40 1.26050 -0.00025 0.00000 0.03612 0.03710 1.29760 A41 1.44589 0.00050 0.00000 0.02822 0.02814 1.47403 A42 2.02520 -0.00085 0.00000 0.00280 0.00206 2.02726 A43 2.09970 -0.00036 0.00000 -0.00861 -0.00876 2.09095 A44 2.10162 0.00103 0.00000 0.01629 0.01698 2.11860 A45 2.00912 -0.00066 0.00000 0.00050 -0.00029 2.00883 A46 2.36889 -0.00042 0.00000 -0.02631 -0.02665 2.34225 A47 1.54586 0.00050 0.00000 0.01878 0.01803 1.56389 A48 2.16110 -0.00043 0.00000 -0.01169 -0.01205 2.14906 A49 2.11898 -0.00045 0.00000 -0.01494 -0.01538 2.10360 A50 2.05999 -0.00017 0.00000 0.01089 0.01185 2.07184 A51 2.09070 0.00067 0.00000 0.00580 0.00513 2.09583 A52 0.80735 -0.00035 0.00000 0.01034 0.01053 0.81788 A53 2.29772 -0.00126 0.00000 -0.06530 -0.06627 2.23145 A54 1.35718 0.00040 0.00000 0.03980 0.04037 1.39755 A55 1.83933 -0.00147 0.00000 -0.06923 -0.06876 1.77057 A56 1.53748 -0.00031 0.00000 0.02937 0.02925 1.56672 A57 1.56957 -0.00107 0.00000 -0.09920 -0.09925 1.47032 A58 1.99440 -0.00012 0.00000 0.02306 0.02214 2.01655 A59 2.11519 -0.00005 0.00000 -0.01442 -0.01764 2.09755 A60 2.10307 0.00056 0.00000 0.00511 0.00507 2.10814 A61 1.98195 0.00012 0.00000 0.02604 0.02828 2.01023 D1 2.74019 -0.00007 0.00000 -0.08320 -0.08312 2.65707 D2 0.00412 0.00010 0.00000 -0.04250 -0.04268 -0.03856 D3 -1.27809 -0.00053 0.00000 -0.08360 -0.08401 -1.36211 D4 0.05535 0.00019 0.00000 -0.08721 -0.08712 -0.03177 D5 -2.68072 0.00035 0.00000 -0.04650 -0.04668 -2.72740 D6 2.32025 -0.00027 0.00000 -0.08761 -0.08801 2.23224 D7 -1.37541 0.00011 0.00000 -0.03612 -0.03627 -1.41169 D8 2.17170 0.00027 0.00000 0.00458 0.00417 2.17587 D9 0.88949 -0.00036 0.00000 -0.03653 -0.03716 0.85232 D10 -1.76405 0.00002 0.00000 -0.06774 -0.06715 -1.83120 D11 1.78307 0.00018 0.00000 -0.02703 -0.02671 1.75636 D12 0.50086 -0.00044 0.00000 -0.06814 -0.06804 0.43282 D13 -2.22909 0.00012 0.00000 -0.05224 -0.05119 -2.28028 D14 1.31802 0.00028 0.00000 -0.01154 -0.01075 1.30727 D15 0.03581 -0.00035 0.00000 -0.05265 -0.05208 -0.01627 D16 2.12841 -0.00019 0.00000 0.06211 0.06236 2.19077 D17 -1.99832 0.00032 0.00000 0.12516 0.12489 -1.87343 D18 -2.35491 0.00028 0.00000 -0.00070 -0.00059 -2.35550 D19 2.51551 0.00060 0.00000 0.02399 0.02420 2.53971 D20 3.01327 -0.00010 0.00000 0.06783 0.06777 3.08104 D21 2.60199 -0.00068 0.00000 -0.00868 -0.00864 2.59335 D22 3.05252 0.00030 0.00000 0.01202 0.01217 3.06469 D23 -3.13418 0.00087 0.00000 0.07302 0.07685 -3.05732 D24 -0.77055 -0.00042 0.00000 -0.00605 -0.00674 -0.77729 D25 -2.27882 -0.00060 0.00000 -0.04356 -0.04420 -2.32302 D26 -2.84819 -0.00021 0.00000 -0.03839 -0.03897 -2.88716 D27 2.39516 0.00002 0.00000 -0.03348 -0.03310 2.36206 D28 1.84691 0.00083 0.00000 0.07026 0.06948 1.91639 D29 -0.08613 0.00045 0.00000 0.00759 0.00820 -0.07793 D30 -1.18569 -0.00093 0.00000 -0.07301 -0.07249 -1.25818 D31 -1.73394 -0.00013 0.00000 0.03073 0.03009 -1.70384 D32 2.61621 -0.00050 0.00000 -0.03194 -0.03119 2.58502 D33 -2.00003 0.00007 0.00000 -0.06786 -0.06773 -2.06776 D34 -2.54828 0.00088 0.00000 0.03588 0.03485 -2.51343 D35 1.80187 0.00051 0.00000 -0.02679 -0.02643 1.77544 D36 -2.52998 -0.00032 0.00000 -0.08242 -0.08250 -2.61247 D37 -3.07822 0.00049 0.00000 0.02132 0.02008 -3.05814 D38 1.27192 0.00012 0.00000 -0.04135 -0.04120 1.23073 D39 -3.05887 -0.00020 0.00000 -0.08208 -0.08244 -3.14131 D40 2.67607 0.00061 0.00000 0.02166 0.02014 2.69622 D41 0.74303 0.00023 0.00000 -0.04101 -0.04114 0.70189 D42 2.04690 0.00051 0.00000 0.08360 0.08364 2.13054 D43 -0.10519 0.00052 0.00000 0.05980 0.05951 -0.04568 D44 -2.22303 -0.00042 0.00000 0.06346 0.06373 -2.15931 D45 1.90806 -0.00041 0.00000 0.03966 0.03960 1.94766 D46 -1.77210 -0.00014 0.00000 0.02319 0.02300 -1.74910 D47 2.35900 -0.00014 0.00000 -0.00061 -0.00113 2.35787 D48 1.04050 -0.00059 0.00000 0.06253 0.06374 1.10424 D49 -1.02847 -0.00035 0.00000 0.04887 0.04940 -0.97907 D50 2.00130 -0.00063 0.00000 -0.07191 -0.07137 1.92993 D51 0.01046 -0.00030 0.00000 0.00796 0.00789 0.01836 D52 -2.71120 -0.00017 0.00000 -0.01462 -0.01454 -2.72574 D53 -0.95862 -0.00068 0.00000 -0.07176 -0.07049 -1.02911 D54 -2.94946 -0.00035 0.00000 0.00812 0.00878 -2.94068 D55 0.61206 -0.00022 0.00000 -0.01446 -0.01366 0.59840 D56 -0.32423 0.00047 0.00000 -0.04699 -0.04641 -0.37064 D57 -1.05314 -0.00018 0.00000 -0.05644 -0.05527 -1.10841 D58 1.91212 0.00022 0.00000 -0.04443 -0.04399 1.86813 D59 0.75042 0.00018 0.00000 -0.02209 -0.02252 0.72790 D60 0.02150 -0.00047 0.00000 -0.03154 -0.03137 -0.00987 D61 2.98676 -0.00008 0.00000 -0.01953 -0.02009 2.96667 D62 -2.21254 0.00008 0.00000 -0.02113 -0.02085 -2.23338 D63 -2.94145 -0.00057 0.00000 -0.03057 -0.02970 -2.97115 D64 0.02381 -0.00018 0.00000 -0.01857 -0.01842 0.00539 D65 1.45520 0.00058 0.00000 0.04889 0.04810 1.50331 D66 3.00439 -0.00085 0.00000 -0.04869 -0.04896 2.95543 D67 -0.59098 0.00078 0.00000 0.00113 0.00054 -0.59044 D68 -1.50701 0.00027 0.00000 0.03623 0.03604 -1.47097 D69 0.04217 -0.00116 0.00000 -0.06135 -0.06102 -0.01885 D70 2.72999 0.00047 0.00000 -0.01153 -0.01152 2.71847 Item Value Threshold Converged? Maximum Force 0.004017 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.149066 0.001800 NO RMS Displacement 0.035668 0.001200 NO Predicted change in Energy=-1.477944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528060 1.180279 0.828780 2 6 0 -0.288776 0.867314 0.303450 3 1 0 -2.120296 0.432012 1.370132 4 1 0 -2.119577 1.991356 0.376788 5 1 0 0.096679 1.400037 -0.577611 6 1 0 0.129012 -0.139899 0.461015 7 6 0 -0.452195 3.297327 2.123698 8 6 0 -1.271376 2.292477 2.609514 9 1 0 -0.847947 4.318628 2.009452 10 1 0 -2.316611 2.514805 2.862226 11 1 0 -0.853264 1.395406 3.095714 12 6 0 0.798713 2.999733 1.572408 13 6 0 1.248353 1.689273 1.512492 14 1 0 1.348415 3.796383 1.047478 15 1 0 2.143086 1.438915 0.927470 16 1 0 0.987850 0.967657 2.301636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381935 0.000000 3 H 1.097136 2.163739 0.000000 4 H 1.100925 2.149577 1.848861 0.000000 5 H 2.160094 1.099380 3.105761 2.484416 0.000000 6 H 2.150351 1.101750 2.492582 3.099274 1.857739 7 C 2.704846 3.040554 3.400066 2.745436 3.346347 8 C 2.115156 2.883491 2.391247 2.407319 3.581311 9 H 3.421371 3.890332 4.139250 3.114295 4.012902 10 H 2.556888 3.657003 2.569613 2.547592 4.347315 11 H 2.374999 2.897286 2.347580 3.057984 3.794170 12 C 3.045862 2.709262 3.892907 3.311005 2.770282 13 C 2.904309 2.121359 3.598440 3.567076 2.403860 14 H 3.894347 3.437064 4.843042 3.966726 3.154398 15 H 3.681568 2.574894 4.402979 4.333444 2.540583 16 H 2.923066 2.373307 3.288645 3.795932 3.044864 6 7 8 9 10 6 H 0.000000 7 C 3.862232 0.000000 8 C 3.534627 1.384484 0.000000 9 H 4.819811 1.101240 2.155146 0.000000 10 H 4.335244 2.152628 1.098094 2.477494 0.000000 11 H 3.203696 2.173240 1.102699 3.118529 1.857137 12 C 3.397203 1.399019 2.420964 2.154526 3.406469 13 C 2.388388 2.418941 2.813600 3.399257 3.900289 14 H 4.162355 2.156271 3.400734 2.454005 4.285810 15 H 2.601293 3.408832 3.900818 4.290654 4.978927 16 H 2.313475 2.744586 2.637051 3.832039 3.691529 11 12 13 14 15 11 H 0.000000 12 C 2.761042 0.000000 13 C 2.647592 1.386749 0.000000 14 H 3.848032 1.101079 2.160130 0.000000 15 H 3.698822 2.158573 1.097942 2.490694 0.000000 16 H 2.050178 2.167228 1.100609 3.115222 1.856067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487224 -0.618079 -0.261365 2 6 0 1.415711 0.761923 -0.246478 3 1 0 2.072530 -1.164071 0.488980 4 1 0 1.342260 -1.158442 -1.209537 5 1 0 1.245479 1.323861 -1.175932 6 1 0 1.925088 1.323322 0.553034 7 6 0 -1.213522 -0.764650 -0.287407 8 6 0 -0.304786 -1.419042 0.526698 9 1 0 -1.763653 -1.328379 -1.057014 10 1 0 -0.124221 -2.493480 0.389629 11 1 0 -0.032393 -1.021790 1.518635 12 6 0 -1.289922 0.632228 -0.299662 13 6 0 -0.462059 1.390134 0.514767 14 1 0 -1.900786 1.121733 -1.074002 15 1 0 -0.399453 2.477822 0.378781 16 1 0 -0.160724 1.024340 1.508110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3851161 3.8570985 2.4663093 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2542923782 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111860919252 A.U. after 14 cycles Convg = 0.8181D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000950410 0.004615389 -0.001049776 2 6 0.002334874 -0.003637466 0.000995997 3 1 0.000603935 -0.001986926 0.001365673 4 1 -0.000012110 -0.000085026 -0.000089072 5 1 -0.000449884 0.000598344 0.000444258 6 1 -0.000185675 0.000363926 -0.000736033 7 6 0.001252234 -0.002105404 -0.000328516 8 6 0.000505630 0.000581866 -0.002187480 9 1 -0.000055086 0.000030347 0.000179221 10 1 -0.000241998 0.000132968 0.001153170 11 1 -0.000927079 0.001473893 -0.000332379 12 6 -0.000380210 -0.004303399 0.002097971 13 6 -0.002594930 0.005031992 -0.001238230 14 1 -0.000056579 -0.000378161 -0.000157265 15 1 0.000298945 0.000072058 0.000125659 16 1 0.000858342 -0.000404400 -0.000243198 ------------------------------------------------------------------- Cartesian Forces: Max 0.005031992 RMS 0.001611209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003521826 RMS 0.000503135 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05106 -0.00085 0.00250 0.00330 0.00496 Eigenvalues --- 0.00607 0.00711 0.00886 0.00977 0.01119 Eigenvalues --- 0.01167 0.01234 0.01341 0.01502 0.01686 Eigenvalues --- 0.01796 0.01937 0.02034 0.02297 0.02382 Eigenvalues --- 0.02547 0.02976 0.03568 0.03846 0.05292 Eigenvalues --- 0.05503 0.06940 0.08297 0.16274 0.22855 Eigenvalues --- 0.25583 0.27003 0.29039 0.32580 0.35145 Eigenvalues --- 0.35452 0.36058 0.38007 0.52192 0.53794 Eigenvalues --- 0.58236 0.62921 Eigenvectors required to have negative eigenvalues: R12 R5 R8 R11 R14 1 0.39987 0.30043 0.22042 0.20535 0.20277 D67 A58 A25 D70 D55 1 0.20059 -0.16713 -0.15842 0.15625 -0.15513 RFO step: Lambda0=1.275806403D-06 Lambda=-1.19063585D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.04238107 RMS(Int)= 0.00213141 Iteration 2 RMS(Cart)= 0.00145492 RMS(Int)= 0.00133900 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00133900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00133900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 0.00134 0.00000 0.00592 0.00907 2.62055 R2 2.07329 0.00132 0.00000 0.01648 0.01701 2.09030 R3 2.08045 -0.00010 0.00000 -0.00250 -0.00218 2.07827 R4 5.11142 -0.00074 0.00000 -0.04362 -0.04492 5.06650 R5 3.99707 -0.00025 0.00000 -0.03741 -0.03802 3.95904 R6 4.48810 -0.00031 0.00000 -0.04057 -0.04070 4.44739 R7 5.75584 -0.00080 0.00000 -0.04770 -0.04927 5.70657 R8 5.48835 -0.00003 0.00000 -0.00544 -0.01013 5.47822 R9 2.07753 0.00020 0.00000 0.01012 0.01075 2.08828 R10 2.08201 -0.00051 0.00000 -0.00463 -0.00463 2.07738 R11 5.11976 -0.00051 0.00000 0.06480 0.06180 5.18156 R12 4.00879 0.00002 0.00000 -0.01584 -0.01455 3.99424 R13 4.48490 -0.00014 0.00000 -0.06550 -0.06473 4.42017 R14 4.51880 0.00054 0.00000 -0.10528 -0.10612 4.41268 R15 5.18812 0.00015 0.00000 -0.05033 -0.04799 5.14013 R16 4.54917 -0.00009 0.00000 0.02868 0.03021 4.57939 R17 4.54264 -0.00015 0.00000 -0.08234 -0.08065 4.46199 R18 2.61630 -0.00113 0.00000 0.00145 0.00152 2.61782 R19 2.08104 0.00003 0.00000 0.00173 0.00173 2.08277 R20 2.64376 -0.00136 0.00000 0.00186 0.00266 2.64643 R21 2.07510 0.00052 0.00000 0.00384 0.00384 2.07894 R22 2.08380 -0.00112 0.00000 -0.00133 -0.00086 2.08294 R23 2.62058 -0.00352 0.00000 -0.00518 -0.00215 2.61843 R24 2.08074 -0.00023 0.00000 0.00172 0.00172 2.08246 R25 2.07481 0.00016 0.00000 0.00041 0.00041 2.07522 R26 2.07985 0.00050 0.00000 0.00904 0.01179 2.09164 A1 2.11437 -0.00066 0.00000 -0.04262 -0.04112 2.07325 A2 2.08588 0.00033 0.00000 0.01040 0.00887 2.09475 A3 1.57334 -0.00012 0.00000 0.04475 0.04181 1.61515 A4 1.90741 -0.00017 0.00000 0.01165 0.00762 1.91503 A5 1.69971 0.00002 0.00000 -0.02915 -0.03157 1.66815 A6 1.99875 0.00036 0.00000 0.03360 0.03406 2.03281 A7 2.10865 -0.00012 0.00000 -0.03649 -0.03643 2.07222 A8 1.31210 -0.00014 0.00000 -0.03047 -0.03008 1.28201 A9 2.34522 -0.00052 0.00000 -0.00257 -0.00300 2.34221 A10 2.11694 -0.00011 0.00000 0.02838 0.02811 2.14505 A11 2.06895 -0.00018 0.00000 0.04449 0.04514 2.11409 A12 1.64145 0.00035 0.00000 -0.04069 -0.04053 1.60092 A13 2.07278 -0.00030 0.00000 -0.05487 -0.05555 2.01723 A14 0.87517 -0.00037 0.00000 0.01049 0.01090 0.88607 A15 0.88910 -0.00065 0.00000 0.00661 0.00750 0.89660 A16 0.91177 -0.00027 0.00000 0.01361 0.01430 0.92607 A17 1.15233 -0.00036 0.00000 0.01760 0.01857 1.17090 A18 1.04235 -0.00028 0.00000 0.02005 0.02090 1.06326 A19 1.03306 0.00009 0.00000 0.02408 0.02483 1.05789 A20 2.10520 -0.00092 0.00000 -0.03629 -0.03425 2.07095 A21 2.08602 0.00063 0.00000 0.04421 0.04282 2.12884 A22 1.72415 -0.00006 0.00000 0.06333 0.06155 1.78570 A23 2.00937 0.00035 0.00000 -0.01336 -0.01365 1.99572 A24 1.42350 0.00008 0.00000 0.01543 0.01544 1.43894 A25 2.05518 -0.00001 0.00000 -0.04189 -0.04357 2.01161 A26 2.09480 -0.00013 0.00000 0.03110 0.03011 2.12491 A27 1.56874 0.00069 0.00000 0.04912 0.04901 1.61775 A28 1.28102 0.00041 0.00000 0.00582 0.00646 1.28748 A29 0.87168 -0.00056 0.00000 -0.00113 0.00034 0.87202 A30 2.13325 -0.00015 0.00000 0.00876 0.00876 2.14201 A31 1.72834 -0.00015 0.00000 0.00874 0.01042 1.73876 A32 1.76309 0.00025 0.00000 -0.03670 -0.03826 1.72483 A33 2.09079 -0.00039 0.00000 -0.01151 -0.01190 2.07890 A34 2.10939 0.00037 0.00000 0.00993 0.01013 2.11952 A35 2.06885 0.00002 0.00000 0.00151 0.00161 2.07046 A36 1.75656 0.00032 0.00000 0.03886 0.03918 1.79574 A37 0.79103 0.00030 0.00000 0.01865 0.01845 0.80948 A38 2.20542 0.00034 0.00000 0.01127 0.01068 2.21610 A39 1.50964 0.00035 0.00000 0.00820 0.00801 1.51766 A40 1.29760 -0.00027 0.00000 -0.00019 0.00017 1.29778 A41 1.47403 0.00026 0.00000 0.06849 0.06913 1.54316 A42 2.02726 0.00016 0.00000 -0.00228 -0.00370 2.02357 A43 2.09095 0.00029 0.00000 0.00145 0.00149 2.09244 A44 2.11860 -0.00011 0.00000 0.00800 0.00811 2.12671 A45 2.00883 -0.00044 0.00000 -0.02046 -0.02097 1.98786 A46 2.34225 -0.00020 0.00000 -0.00385 -0.00432 2.33793 A47 1.56389 0.00032 0.00000 0.00400 0.00188 1.56576 A48 2.14906 -0.00022 0.00000 0.03577 0.03566 2.18471 A49 2.10360 0.00064 0.00000 0.01219 0.01068 2.11428 A50 2.07184 -0.00016 0.00000 -0.00034 -0.00017 2.07168 A51 2.09583 -0.00051 0.00000 -0.01108 -0.00991 2.08592 A52 0.81788 0.00008 0.00000 -0.00194 -0.00043 0.81745 A53 2.23145 0.00018 0.00000 0.00268 0.00055 2.23200 A54 1.39755 0.00023 0.00000 0.04004 0.04018 1.43773 A55 1.77057 -0.00015 0.00000 0.00858 0.01054 1.78112 A56 1.56672 0.00072 0.00000 0.07346 0.07254 1.63927 A57 1.47032 -0.00003 0.00000 -0.03234 -0.03001 1.44031 A58 2.01655 -0.00014 0.00000 -0.02921 -0.03277 1.98378 A59 2.09755 0.00012 0.00000 -0.01164 -0.01235 2.08520 A60 2.10814 0.00004 0.00000 0.00751 0.00874 2.11689 A61 2.01023 -0.00038 0.00000 -0.00387 -0.00409 2.00614 D1 2.65707 0.00053 0.00000 -0.01352 -0.01276 2.64430 D2 -0.03856 0.00028 0.00000 0.00346 0.00374 -0.03482 D3 -1.36211 -0.00018 0.00000 -0.03847 -0.04109 -1.40320 D4 -0.03177 0.00037 0.00000 -0.02573 -0.02591 -0.05769 D5 -2.72740 0.00012 0.00000 -0.00875 -0.00941 -2.73681 D6 2.23224 -0.00034 0.00000 -0.05068 -0.05424 2.17799 D7 -1.41169 -0.00001 0.00000 -0.04487 -0.04576 -1.45744 D8 2.17587 -0.00027 0.00000 -0.02789 -0.02925 2.14662 D9 0.85232 -0.00072 0.00000 -0.06982 -0.07409 0.77824 D10 -1.83120 0.00019 0.00000 -0.08173 -0.08112 -1.91232 D11 1.75636 -0.00006 0.00000 -0.06475 -0.06462 1.69174 D12 0.43282 -0.00051 0.00000 -0.10669 -0.10945 0.32336 D13 -2.28028 0.00038 0.00000 -0.06611 -0.06414 -2.34442 D14 1.30727 0.00013 0.00000 -0.04912 -0.04764 1.25964 D15 -0.01627 -0.00032 0.00000 -0.09106 -0.09247 -0.10874 D16 2.19077 0.00028 0.00000 0.10203 0.10173 2.29250 D17 -1.87343 -0.00068 0.00000 0.06571 0.06499 -1.80844 D18 -2.35550 0.00046 0.00000 0.02454 0.02510 -2.33040 D19 2.53971 -0.00037 0.00000 0.00091 0.00141 2.54111 D20 3.08104 0.00024 0.00000 0.11033 0.10894 -3.09321 D21 2.59335 0.00025 0.00000 0.00269 0.00276 2.59610 D22 3.06469 -0.00042 0.00000 -0.00180 -0.00107 3.06362 D23 -3.05732 -0.00039 0.00000 0.08685 0.08606 -2.97126 D24 -0.77729 0.00020 0.00000 0.08602 0.08617 -0.69112 D25 -2.32302 0.00037 0.00000 0.00937 0.00938 -2.31364 D26 -2.88716 0.00057 0.00000 0.01254 0.01259 -2.87457 D27 2.36206 -0.00029 0.00000 -0.05359 -0.05348 2.30857 D28 1.91639 0.00020 0.00000 0.09344 0.09347 2.00986 D29 -0.07793 0.00048 0.00000 0.06698 0.06701 -0.01092 D30 -1.25818 -0.00031 0.00000 -0.02837 -0.02978 -1.28796 D31 -1.70384 0.00017 0.00000 0.11865 0.11717 -1.58667 D32 2.58502 0.00045 0.00000 0.09219 0.09071 2.67573 D33 -2.06776 -0.00064 0.00000 -0.11911 -0.11851 -2.18627 D34 -2.51343 -0.00016 0.00000 0.02791 0.02844 -2.48499 D35 1.77544 0.00013 0.00000 0.00145 0.00198 1.77742 D36 -2.61247 -0.00038 0.00000 -0.11575 -0.11509 -2.72756 D37 -3.05814 0.00011 0.00000 0.03127 0.03186 -3.02628 D38 1.23073 0.00039 0.00000 0.00482 0.00540 1.23613 D39 -3.14131 -0.00026 0.00000 -0.11683 -0.11613 3.02575 D40 2.69622 0.00023 0.00000 0.03019 0.03083 2.72704 D41 0.70189 0.00051 0.00000 0.00374 0.00436 0.70626 D42 2.13054 -0.00071 0.00000 0.06878 0.06836 2.19890 D43 -0.04568 -0.00066 0.00000 0.05020 0.05022 0.00454 D44 -2.15931 -0.00027 0.00000 0.06506 0.06495 -2.09436 D45 1.94766 -0.00022 0.00000 0.04649 0.04681 1.99447 D46 -1.74910 -0.00020 0.00000 -0.02451 -0.02531 -1.77442 D47 2.35787 -0.00015 0.00000 -0.04309 -0.04346 2.31441 D48 1.10424 -0.00006 0.00000 0.07940 0.07825 1.18249 D49 -0.97907 -0.00038 0.00000 0.06354 0.06317 -0.91590 D50 1.92993 0.00064 0.00000 -0.00024 -0.00065 1.92928 D51 0.01836 -0.00047 0.00000 -0.02388 -0.02385 -0.00549 D52 -2.72574 0.00040 0.00000 0.01303 0.01306 -2.71268 D53 -1.02911 0.00058 0.00000 0.00002 0.00025 -1.02887 D54 -2.94068 -0.00053 0.00000 -0.02362 -0.02296 -2.96364 D55 0.59840 0.00034 0.00000 0.01329 0.01395 0.61236 D56 -0.37064 -0.00007 0.00000 -0.07103 -0.06895 -0.43960 D57 -1.10841 0.00012 0.00000 -0.02912 -0.02730 -1.13571 D58 1.86813 -0.00018 0.00000 -0.02490 -0.02407 1.84406 D59 0.72790 -0.00004 0.00000 -0.06065 -0.06048 0.66742 D60 -0.00987 0.00014 0.00000 -0.01874 -0.01882 -0.02869 D61 2.96667 -0.00016 0.00000 -0.01453 -0.01559 2.95108 D62 -2.23338 -0.00006 0.00000 -0.05904 -0.05820 -2.29158 D63 -2.97115 0.00013 0.00000 -0.01714 -0.01654 -2.98770 D64 0.00539 -0.00017 0.00000 -0.01292 -0.01331 -0.00792 D65 1.50331 -0.00025 0.00000 -0.01402 -0.01664 1.48666 D66 2.95543 0.00013 0.00000 -0.00759 -0.00924 2.94618 D67 -0.59044 -0.00059 0.00000 -0.03150 -0.03170 -0.62215 D68 -1.47097 0.00002 0.00000 -0.01935 -0.02084 -1.49181 D69 -0.01885 0.00039 0.00000 -0.01292 -0.01344 -0.03229 D70 2.71847 -0.00032 0.00000 -0.03683 -0.03590 2.68256 Item Value Threshold Converged? Maximum Force 0.003522 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.209859 0.001800 NO RMS Displacement 0.042076 0.001200 NO Predicted change in Energy=-6.439121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523946 1.222825 0.810321 2 6 0 -0.285478 0.807286 0.344957 3 1 0 -2.155111 0.501321 1.362233 4 1 0 -2.047534 2.053409 0.314852 5 1 0 0.129994 1.288985 -0.558664 6 1 0 0.098621 -0.204808 0.536254 7 6 0 -0.461451 3.290650 2.145750 8 6 0 -1.287364 2.277688 2.604887 9 1 0 -0.860018 4.315575 2.072159 10 1 0 -2.324102 2.504622 2.894636 11 1 0 -0.883440 1.363930 3.070545 12 6 0 0.785635 3.012884 1.572320 13 6 0 1.255256 1.713044 1.473366 14 1 0 1.325056 3.825523 1.059463 15 1 0 2.141852 1.504091 0.859979 16 1 0 1.046037 0.964679 2.261584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386736 0.000000 3 H 1.106140 2.150347 0.000000 4 H 1.099774 2.158371 1.875516 0.000000 5 H 2.148025 1.105071 3.087388 2.467590 0.000000 6 H 2.178525 1.099300 2.502033 3.123226 1.852362 7 C 2.681076 3.072608 3.356000 2.720038 3.416186 8 C 2.095036 2.876307 2.335092 2.423307 3.604787 9 H 3.405604 3.952393 4.090208 3.100922 4.130569 10 H 2.574417 3.679375 2.527851 2.633509 4.407453 11 H 2.353459 2.845389 2.297732 3.069908 3.768795 12 C 3.019788 2.741964 3.872993 3.244790 2.818295 13 C 2.898949 2.113662 3.620943 3.516592 2.361183 14 H 3.866901 3.494867 4.822194 3.881906 3.237365 15 H 3.676908 2.577347 4.440912 4.260266 2.471111 16 H 2.962705 2.339053 3.357214 3.813828 2.982970 6 7 8 9 10 6 H 0.000000 7 C 3.888751 0.000000 8 C 3.516103 1.385291 0.000000 9 H 4.869482 1.102154 2.149281 0.000000 10 H 4.332732 2.155954 1.100127 2.469729 0.000000 11 H 3.138155 2.178432 1.102245 3.116012 1.845977 12 C 3.449487 1.400429 2.429822 2.157549 3.417209 13 C 2.427785 2.426525 2.839732 3.406773 3.931719 14 H 4.245168 2.158175 3.407179 2.457692 4.292901 15 H 2.683268 3.409133 3.924625 4.287778 5.008557 16 H 2.289555 2.774181 2.699373 3.859720 3.758992 11 12 13 14 15 11 H 0.000000 12 C 2.783799 0.000000 13 C 2.692003 1.385611 0.000000 14 H 3.870574 1.101989 2.153777 0.000000 15 H 3.749485 2.150165 1.098161 2.469007 0.000000 16 H 2.129953 2.176704 1.106847 3.115667 1.859106 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391881 -0.750901 -0.316034 2 6 0 1.503715 0.625797 -0.192608 3 1 0 1.918357 -1.395563 0.412512 4 1 0 1.167686 -1.199158 -1.294965 5 1 0 1.418355 1.248057 -1.101831 6 1 0 2.071947 1.092745 0.624419 7 6 0 -1.286910 -0.658501 -0.255129 8 6 0 -0.413723 -1.392352 0.531025 9 1 0 -1.918147 -1.184390 -0.989787 10 1 0 -0.362387 -2.485604 0.419474 11 1 0 -0.065828 -1.026697 1.510929 12 6 0 -1.233928 0.740348 -0.295348 13 6 0 -0.325586 1.445511 0.477684 14 1 0 -1.818721 1.270151 -1.064572 15 1 0 -0.177349 2.517953 0.293693 16 1 0 -0.046600 1.103091 1.492586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3699932 3.8736774 2.4506103 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1621839573 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112400819912 A.U. after 15 cycles Convg = 0.2125D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508681 -0.005384326 0.007894592 2 6 0.005082003 0.008734385 -0.005771607 3 1 -0.000420652 0.002211576 -0.003594289 4 1 -0.000234074 -0.001368499 0.000293038 5 1 -0.000975603 -0.001753215 0.001015967 6 1 -0.002194305 0.000420167 0.001884907 7 6 0.006005022 -0.001124995 -0.003056836 8 6 0.000706306 -0.002156488 -0.002247659 9 1 0.000744346 -0.000055244 -0.000149747 10 1 0.000372419 0.000412807 -0.000959251 11 1 0.001347129 0.001529406 0.000311943 12 6 -0.006263785 -0.000417442 0.003992294 13 6 -0.004631371 -0.003613037 0.002013930 14 1 -0.000732765 -0.000170424 0.000148526 15 1 0.000322654 -0.000752314 0.000023736 16 1 0.001381359 0.003487643 -0.001799544 ------------------------------------------------------------------- Cartesian Forces: Max 0.008734385 RMS 0.003013898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006803248 RMS 0.000967673 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05136 -0.00180 0.00253 0.00338 0.00533 Eigenvalues --- 0.00661 0.00784 0.00921 0.01067 0.01124 Eigenvalues --- 0.01215 0.01265 0.01342 0.01507 0.01685 Eigenvalues --- 0.01791 0.01948 0.02124 0.02303 0.02385 Eigenvalues --- 0.02575 0.03243 0.03581 0.04050 0.05311 Eigenvalues --- 0.05506 0.06938 0.08316 0.16375 0.22842 Eigenvalues --- 0.25572 0.26975 0.28961 0.32711 0.35147 Eigenvalues --- 0.35464 0.36063 0.38162 0.52202 0.53785 Eigenvalues --- 0.58320 0.63067 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R8 D67 1 0.39858 0.30693 0.22496 0.21555 0.20554 R11 D70 A58 D55 A25 1 0.18496 0.16421 -0.15840 -0.15712 -0.14731 RFO step: Lambda0=2.678165868D-04 Lambda=-2.05495329D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.03832882 RMS(Int)= 0.00256074 Iteration 2 RMS(Cart)= 0.00187952 RMS(Int)= 0.00112681 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00112677 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62055 -0.00012 0.00000 0.00248 0.00439 2.62494 R2 2.09030 -0.00267 0.00000 -0.02118 -0.02108 2.06922 R3 2.07827 -0.00072 0.00000 0.00748 0.00774 2.08601 R4 5.06650 0.00002 0.00000 -0.01296 -0.01346 5.05304 R5 3.95904 -0.00138 0.00000 -0.01908 -0.02009 3.93895 R6 4.44739 -0.00029 0.00000 0.01683 0.01664 4.46404 R7 5.70657 -0.00079 0.00000 0.00842 0.00794 5.71452 R8 5.47822 -0.00148 0.00000 0.06671 0.06593 5.54415 R9 2.08828 -0.00269 0.00000 -0.01826 -0.01659 2.07169 R10 2.07738 -0.00083 0.00000 0.00501 0.00501 2.08238 R11 5.18156 -0.00157 0.00000 0.03666 0.03659 5.21815 R12 3.99424 -0.00095 0.00000 0.07723 0.07621 4.07045 R13 4.42017 0.00004 0.00000 0.06899 0.06978 4.48995 R14 4.41268 -0.00036 0.00000 -0.01209 -0.01086 4.40183 R15 5.14013 0.00119 0.00000 -0.04946 -0.04952 5.09060 R16 4.57939 -0.00080 0.00000 -0.00341 -0.00372 4.57567 R17 4.46199 0.00030 0.00000 0.04634 0.04573 4.50772 R18 2.61782 -0.00042 0.00000 -0.00590 -0.00568 2.61214 R19 2.08277 -0.00031 0.00000 0.00082 0.00082 2.08358 R20 2.64643 -0.00680 0.00000 -0.01409 -0.01392 2.63251 R21 2.07894 -0.00052 0.00000 0.00107 0.00107 2.08000 R22 2.08294 -0.00042 0.00000 0.00162 0.00168 2.08462 R23 2.61843 -0.00034 0.00000 0.00062 0.00168 2.62011 R24 2.08246 -0.00055 0.00000 0.00149 0.00149 2.08395 R25 2.07522 0.00039 0.00000 0.00307 0.00307 2.07829 R26 2.09164 -0.00426 0.00000 -0.04047 -0.03983 2.05181 A1 2.07325 0.00151 0.00000 0.05854 0.05665 2.12990 A2 2.09475 -0.00136 0.00000 -0.02707 -0.02691 2.06784 A3 1.61515 -0.00150 0.00000 0.00656 0.00660 1.62175 A4 1.91503 -0.00086 0.00000 -0.00372 -0.00405 1.91099 A5 1.66815 -0.00015 0.00000 -0.01558 -0.01574 1.65241 A6 2.03281 -0.00040 0.00000 -0.03701 -0.03588 1.99692 A7 2.07222 0.00093 0.00000 0.00808 0.00710 2.07932 A8 1.28201 0.00120 0.00000 0.04784 0.04911 1.33112 A9 2.34221 0.00016 0.00000 0.04660 0.04423 2.38645 A10 2.14505 0.00024 0.00000 0.07783 0.07658 2.22164 A11 2.11409 0.00038 0.00000 0.00782 0.00699 2.12108 A12 1.60092 0.00021 0.00000 -0.03803 -0.03801 1.56291 A13 2.01723 0.00021 0.00000 -0.04537 -0.04526 1.97197 A14 0.88607 -0.00033 0.00000 -0.00374 -0.00352 0.88255 A15 0.89660 -0.00114 0.00000 -0.00594 -0.00585 0.89075 A16 0.92607 -0.00131 0.00000 -0.00421 -0.00412 0.92195 A17 1.17090 -0.00128 0.00000 -0.00771 -0.00778 1.16312 A18 1.06326 -0.00110 0.00000 -0.00820 -0.00788 1.05538 A19 1.05789 -0.00123 0.00000 -0.01138 -0.01129 1.04660 A20 2.07095 0.00169 0.00000 0.08650 0.08680 2.15775 A21 2.12884 -0.00216 0.00000 -0.09963 -0.10199 2.02685 A22 1.78570 -0.00086 0.00000 0.02157 0.02032 1.80602 A23 1.99572 0.00031 0.00000 0.02886 0.03047 2.02618 A24 1.43894 0.00117 0.00000 0.05335 0.05309 1.49202 A25 2.01161 0.00022 0.00000 -0.04599 -0.04885 1.96276 A26 2.12491 -0.00025 0.00000 -0.03437 -0.04240 2.08252 A27 1.61775 -0.00031 0.00000 -0.01498 -0.01700 1.60075 A28 1.28748 0.00022 0.00000 -0.05889 -0.05607 1.23141 A29 0.87202 -0.00080 0.00000 -0.01537 -0.01474 0.85728 A30 2.14201 -0.00005 0.00000 -0.00202 -0.00240 2.13962 A31 1.73876 0.00014 0.00000 -0.00237 -0.00214 1.73662 A32 1.72483 0.00097 0.00000 -0.00467 -0.00519 1.71964 A33 2.07890 0.00010 0.00000 -0.00610 -0.00598 2.07292 A34 2.11952 0.00033 0.00000 0.00370 0.00349 2.12301 A35 2.07046 -0.00038 0.00000 0.00410 0.00407 2.07453 A36 1.79574 -0.00064 0.00000 -0.00770 -0.00829 1.78745 A37 0.80948 -0.00069 0.00000 -0.01127 -0.01108 0.79840 A38 2.21610 0.00010 0.00000 0.00043 -0.00184 2.21426 A39 1.51766 -0.00031 0.00000 -0.04230 -0.04103 1.47662 A40 1.29778 0.00104 0.00000 0.05862 0.05899 1.35677 A41 1.54316 -0.00059 0.00000 0.01436 0.01439 1.55756 A42 2.02357 0.00051 0.00000 0.02327 0.02288 2.04645 A43 2.09244 0.00023 0.00000 0.00786 0.00777 2.10021 A44 2.12671 -0.00067 0.00000 -0.01238 -0.01194 2.11477 A45 1.98786 0.00012 0.00000 -0.00164 -0.00203 1.98584 A46 2.33793 0.00011 0.00000 -0.03507 -0.03602 2.30191 A47 1.56576 0.00042 0.00000 -0.00916 -0.00896 1.55680 A48 2.18471 -0.00055 0.00000 -0.00793 -0.00878 2.17594 A49 2.11428 0.00006 0.00000 0.00980 0.00927 2.12355 A50 2.07168 -0.00022 0.00000 -0.02626 -0.02685 2.04483 A51 2.08592 0.00017 0.00000 0.01347 0.01440 2.10032 A52 0.81745 0.00012 0.00000 0.00944 0.00932 0.82676 A53 2.23200 -0.00003 0.00000 0.00474 0.00386 2.23586 A54 1.43773 0.00031 0.00000 0.02683 0.02720 1.46494 A55 1.78112 -0.00045 0.00000 0.01510 0.01400 1.79512 A56 1.63927 0.00006 0.00000 0.04372 0.04332 1.68259 A57 1.44031 -0.00001 0.00000 -0.02250 -0.02021 1.42010 A58 1.98378 0.00074 0.00000 -0.02089 -0.02322 1.96057 A59 2.08520 0.00024 0.00000 -0.00791 -0.00783 2.07737 A60 2.11689 -0.00034 0.00000 0.00609 0.00667 2.12356 A61 2.00614 -0.00019 0.00000 -0.00100 -0.00154 2.00460 D1 2.64430 -0.00111 0.00000 -0.09151 -0.09332 2.55099 D2 -0.03482 -0.00083 0.00000 -0.13974 -0.13959 -0.17441 D3 -1.40320 -0.00037 0.00000 -0.07343 -0.07511 -1.47831 D4 -0.05769 -0.00039 0.00000 -0.06859 -0.06862 -0.12630 D5 -2.73681 -0.00011 0.00000 -0.11682 -0.11489 -2.85170 D6 2.17799 0.00035 0.00000 -0.05051 -0.05041 2.12758 D7 -1.45744 -0.00037 0.00000 -0.05133 -0.05168 -1.50912 D8 2.14662 -0.00009 0.00000 -0.09956 -0.09795 2.04866 D9 0.77824 0.00037 0.00000 -0.03326 -0.03347 0.74477 D10 -1.91232 0.00038 0.00000 -0.05827 -0.05878 -1.97110 D11 1.69174 0.00066 0.00000 -0.10650 -0.10506 1.58669 D12 0.32336 0.00112 0.00000 -0.04019 -0.04057 0.28279 D13 -2.34442 0.00010 0.00000 -0.04851 -0.04884 -2.39326 D14 1.25964 0.00038 0.00000 -0.09674 -0.09511 1.16453 D15 -0.10874 0.00083 0.00000 -0.03043 -0.03063 -0.13937 D16 2.29250 -0.00123 0.00000 0.03035 0.03078 2.32329 D17 -1.80844 -0.00003 0.00000 0.11001 0.10927 -1.69917 D18 -2.33040 -0.00019 0.00000 0.00498 0.00509 -2.32532 D19 2.54111 0.00058 0.00000 0.01488 0.01510 2.55621 D20 -3.09321 -0.00170 0.00000 0.03098 0.03144 -3.06177 D21 2.59610 -0.00030 0.00000 0.00748 0.00729 2.60339 D22 3.06362 0.00008 0.00000 0.00852 0.00864 3.07226 D23 -2.97126 0.00029 0.00000 0.13550 0.13745 -2.83381 D24 -0.69112 0.00005 0.00000 0.06560 0.06502 -0.62610 D25 -2.31364 -0.00037 0.00000 0.03013 0.02893 -2.28472 D26 -2.87457 -0.00066 0.00000 0.02828 0.02728 -2.84729 D27 2.30857 0.00032 0.00000 -0.03585 -0.03461 2.27396 D28 2.00986 -0.00040 0.00000 0.06916 0.07004 2.07990 D29 -0.01092 -0.00040 0.00000 0.04792 0.04895 0.03803 D30 -1.28796 0.00035 0.00000 -0.05886 -0.05882 -1.34679 D31 -1.58667 -0.00038 0.00000 0.04615 0.04583 -1.54085 D32 2.67573 -0.00038 0.00000 0.02491 0.02474 2.70047 D33 -2.18627 0.00087 0.00000 -0.08024 -0.08010 -2.26637 D34 -2.48499 0.00014 0.00000 0.02477 0.02455 -2.46043 D35 1.77742 0.00015 0.00000 0.00353 0.00346 1.78088 D36 -2.72756 0.00059 0.00000 -0.08355 -0.08367 -2.81124 D37 -3.02628 -0.00014 0.00000 0.02146 0.02098 -3.00530 D38 1.23613 -0.00013 0.00000 0.00022 -0.00011 1.23601 D39 3.02575 0.00032 0.00000 -0.08347 -0.08359 2.94217 D40 2.72704 -0.00040 0.00000 0.02154 0.02107 2.74811 D41 0.70626 -0.00040 0.00000 0.00030 -0.00003 0.70623 D42 2.19890 0.00010 0.00000 0.09902 0.09940 2.29830 D43 0.00454 0.00030 0.00000 0.14562 0.14608 0.15063 D44 -2.09436 0.00117 0.00000 0.16167 0.16014 -1.93422 D45 1.99447 0.00137 0.00000 0.20827 0.20682 2.20129 D46 -1.77442 -0.00026 0.00000 -0.02769 -0.02688 -1.80129 D47 2.31441 -0.00006 0.00000 0.01891 0.01981 2.33422 D48 1.18249 0.00059 0.00000 0.15945 0.16128 1.34377 D49 -0.91590 0.00005 0.00000 0.04249 0.04298 -0.87293 D50 1.92928 -0.00026 0.00000 -0.05240 -0.05207 1.87721 D51 -0.00549 -0.00010 0.00000 0.00441 0.00446 -0.00103 D52 -2.71268 0.00075 0.00000 0.02139 0.02132 -2.69136 D53 -1.02887 -0.00059 0.00000 -0.06365 -0.06281 -1.09167 D54 -2.96364 -0.00043 0.00000 -0.00684 -0.00627 -2.96991 D55 0.61236 0.00042 0.00000 0.01014 0.01058 0.62294 D56 -0.43960 0.00091 0.00000 -0.01967 -0.01972 -0.45931 D57 -1.13571 0.00037 0.00000 -0.02824 -0.02835 -1.16406 D58 1.84406 0.00044 0.00000 -0.04828 -0.04811 1.79595 D59 0.66742 0.00065 0.00000 -0.00515 -0.00556 0.66186 D60 -0.02869 0.00011 0.00000 -0.01372 -0.01419 -0.04289 D61 2.95108 0.00017 0.00000 -0.03376 -0.03396 2.91712 D62 -2.29158 0.00027 0.00000 -0.01531 -0.01528 -2.30687 D63 -2.98770 -0.00027 0.00000 -0.02387 -0.02391 -3.01161 D64 -0.00792 -0.00020 0.00000 -0.04392 -0.04368 -0.05160 D65 1.48666 0.00020 0.00000 -0.00226 -0.00441 1.48225 D66 2.94618 0.00022 0.00000 -0.00362 -0.00384 2.94235 D67 -0.62215 -0.00062 0.00000 -0.01155 -0.01152 -0.63367 D68 -1.49181 0.00017 0.00000 0.02156 0.01973 -1.47208 D69 -0.03229 0.00019 0.00000 0.02020 0.02031 -0.01198 D70 2.68256 -0.00065 0.00000 0.01228 0.01263 2.69519 Item Value Threshold Converged? Maximum Force 0.006803 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.220550 0.001800 NO RMS Displacement 0.038577 0.001200 NO Predicted change in Energy=-1.222706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533337 1.235082 0.798792 2 6 0 -0.298520 0.802278 0.332543 3 1 0 -2.229267 0.562246 1.310612 4 1 0 -2.013730 2.093451 0.297840 5 1 0 0.176926 1.189239 -0.576339 6 1 0 0.015637 -0.204166 0.652964 7 6 0 -0.459816 3.274664 2.154401 8 6 0 -1.278759 2.253850 2.599357 9 1 0 -0.866117 4.298566 2.107103 10 1 0 -2.316200 2.464738 2.900625 11 1 0 -0.858053 1.343988 3.059861 12 6 0 0.782215 3.016816 1.578644 13 6 0 1.280173 1.727480 1.468946 14 1 0 1.277618 3.851675 1.055475 15 1 0 2.167779 1.549607 0.844411 16 1 0 1.107457 0.982193 2.239410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389058 0.000000 3 H 1.094983 2.177618 0.000000 4 H 1.103869 2.147156 1.848446 0.000000 5 H 2.195014 1.096290 3.121453 2.526017 0.000000 6 H 2.119439 1.101950 2.461601 3.086014 1.865148 7 C 2.673951 3.075366 3.346662 2.693832 3.494478 8 C 2.084402 2.864677 2.329346 2.421341 3.652048 9 H 3.397322 3.961725 4.056189 3.074570 4.237536 10 H 2.557857 3.664677 2.480963 2.646476 4.464511 11 H 2.362266 2.836334 2.356102 3.086429 3.783791 12 C 3.023992 2.761328 3.894326 3.210977 2.889699 13 C 2.933837 2.153992 3.701216 3.514999 2.385382 14 H 3.848885 3.507943 4.814943 3.807668 3.311028 15 H 3.714737 2.627383 4.530589 4.252003 2.472224 16 H 3.018795 2.375980 3.488946 3.840103 2.972742 6 7 8 9 10 6 H 0.000000 7 C 3.818720 0.000000 8 C 3.392012 1.382286 0.000000 9 H 4.813170 1.102585 2.143234 0.000000 10 H 4.196724 2.158470 1.100691 2.468875 0.000000 11 H 2.992201 2.169322 1.103135 3.104408 1.845977 12 C 3.437913 1.393063 2.423135 2.153869 3.413591 13 C 2.448700 2.427177 2.846581 3.409441 3.940450 14 H 4.266668 2.135242 3.386986 2.429245 4.271264 15 H 2.782820 3.405312 3.931210 4.284354 5.017126 16 H 2.261930 2.778307 2.727764 3.861454 3.789006 11 12 13 14 15 11 H 0.000000 12 C 2.771793 0.000000 13 C 2.692598 1.386500 0.000000 14 H 3.855794 1.102778 2.164064 0.000000 15 H 3.755816 2.147461 1.099786 2.477187 0.000000 16 H 2.160385 2.163812 1.085770 3.108791 1.841810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485362 -0.556382 -0.320269 2 6 0 1.416646 0.824616 -0.187580 3 1 0 2.103096 -1.173340 0.340606 4 1 0 1.296034 -0.999818 -1.313267 5 1 0 1.297589 1.510745 -1.034283 6 1 0 1.878451 1.248666 0.718627 7 6 0 -1.173371 -0.832432 -0.249899 8 6 0 -0.204308 -1.422627 0.539594 9 1 0 -1.724699 -1.458839 -0.970555 10 1 0 0.008470 -2.498606 0.447314 11 1 0 0.070774 -0.997245 1.519536 12 6 0 -1.328581 0.550871 -0.304739 13 6 0 -0.552525 1.401653 0.467457 14 1 0 -1.965505 0.954447 -1.109459 15 1 0 -0.573656 2.481020 0.257576 16 1 0 -0.249894 1.138776 1.476520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3640869 3.8532392 2.4419169 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0970707198 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113498756799 A.U. after 13 cycles Convg = 0.6303D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004699236 0.010142972 -0.007289929 2 6 -0.002836300 -0.003884096 0.011552320 3 1 0.000244789 -0.004464584 0.000946370 4 1 -0.000468037 -0.001610770 0.000315553 5 1 -0.002684318 0.002190262 0.000480114 6 1 0.003268487 -0.000380862 -0.003350115 7 6 -0.001820199 0.002763357 0.001437181 8 6 -0.000644687 -0.004922987 0.001820223 9 1 0.000706332 0.000189722 -0.001049923 10 1 0.000733758 0.000824309 -0.001107675 11 1 0.000488652 0.000672179 -0.000758833 12 6 0.001198772 -0.003263340 -0.001762202 13 6 -0.001292553 0.010404912 -0.007467460 14 1 0.001813017 -0.001499132 -0.000028179 15 1 -0.000798101 -0.000940815 -0.000506227 16 1 -0.002608849 -0.006221127 0.006768779 ------------------------------------------------------------------- Cartesian Forces: Max 0.011552320 RMS 0.003869304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008359002 RMS 0.001158794 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05121 -0.00176 0.00256 0.00401 0.00531 Eigenvalues --- 0.00655 0.00790 0.00929 0.01062 0.01144 Eigenvalues --- 0.01202 0.01316 0.01354 0.01507 0.01691 Eigenvalues --- 0.01794 0.01960 0.02124 0.02296 0.02378 Eigenvalues --- 0.02632 0.03340 0.03619 0.04421 0.05276 Eigenvalues --- 0.05643 0.06915 0.08303 0.16974 0.22835 Eigenvalues --- 0.25706 0.27024 0.28969 0.32780 0.35149 Eigenvalues --- 0.35486 0.36065 0.38235 0.52138 0.53771 Eigenvalues --- 0.58401 0.63141 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R8 D67 1 0.39099 0.31022 0.22745 0.21177 0.20766 R11 D70 A58 D55 D1 1 0.18173 0.16593 -0.15914 -0.15702 0.15100 RFO step: Lambda0=4.562431734D-05 Lambda=-2.47356597D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.05225142 RMS(Int)= 0.00296690 Iteration 2 RMS(Cart)= 0.00240283 RMS(Int)= 0.00148851 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00148850 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00148850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62494 -0.00388 0.00000 -0.01102 -0.00842 2.61652 R2 2.06922 0.00257 0.00000 0.00823 0.00832 2.07753 R3 2.08601 -0.00124 0.00000 -0.00629 -0.00555 2.08046 R4 5.05304 0.00003 0.00000 0.04873 0.04678 5.09982 R5 3.93895 -0.00040 0.00000 0.04162 0.03919 3.97814 R6 4.46404 -0.00011 0.00000 -0.00291 -0.00370 4.46034 R7 5.71452 -0.00057 0.00000 0.02765 0.02605 5.74057 R8 5.54415 -0.00191 0.00000 -0.04647 -0.04935 5.49480 R9 2.07169 0.00066 0.00000 0.00226 0.00401 2.07570 R10 2.08238 0.00031 0.00000 -0.00156 -0.00156 2.08082 R11 5.21815 -0.00075 0.00000 -0.05226 -0.05477 5.16339 R12 4.07045 -0.00046 0.00000 -0.04794 -0.04925 4.02120 R13 4.48995 0.00033 0.00000 -0.02146 -0.02029 4.46966 R14 4.40183 0.00081 0.00000 0.05726 0.05950 4.46132 R15 5.09060 0.00021 0.00000 0.08395 0.08583 5.17643 R16 4.57567 -0.00009 0.00000 -0.02648 -0.02586 4.54981 R17 4.50772 -0.00149 0.00000 0.00657 0.00857 4.51629 R18 2.61214 0.00148 0.00000 -0.00137 -0.00056 2.61158 R19 2.08358 -0.00004 0.00000 -0.00060 -0.00060 2.08298 R20 2.63251 0.00133 0.00000 0.00210 0.00320 2.63571 R21 2.08000 -0.00084 0.00000 -0.00165 -0.00165 2.07835 R22 2.08462 -0.00110 0.00000 -0.00340 -0.00283 2.08179 R23 2.62011 -0.00381 0.00000 -0.00982 -0.00668 2.61343 R24 2.08395 -0.00031 0.00000 -0.00102 -0.00102 2.08293 R25 2.07829 -0.00020 0.00000 -0.00172 -0.00172 2.07657 R26 2.05181 0.00836 0.00000 0.01363 0.01509 2.06690 A1 2.12990 -0.00201 0.00000 -0.01840 -0.01858 2.11132 A2 2.06784 0.00180 0.00000 0.01452 0.01379 2.08163 A3 1.62175 0.00019 0.00000 -0.02536 -0.02735 1.59440 A4 1.91099 -0.00059 0.00000 0.01366 0.01012 1.92110 A5 1.65241 -0.00124 0.00000 0.05029 0.04853 1.70094 A6 1.99692 0.00025 0.00000 0.00821 0.00931 2.00624 A7 2.07932 0.00037 0.00000 0.00731 0.00642 2.08574 A8 1.33112 0.00008 0.00000 -0.03880 -0.03603 1.29509 A9 2.38645 0.00025 0.00000 -0.04366 -0.04636 2.34008 A10 2.22164 -0.00001 0.00000 -0.08385 -0.08487 2.13676 A11 2.12108 0.00024 0.00000 -0.03703 -0.03809 2.08299 A12 1.56291 0.00040 0.00000 0.06109 0.06131 1.62421 A13 1.97197 -0.00007 0.00000 0.07330 0.07327 2.04523 A14 0.88255 0.00008 0.00000 -0.00645 -0.00573 0.87682 A15 0.89075 -0.00030 0.00000 -0.00085 -0.00016 0.89059 A16 0.92195 0.00050 0.00000 -0.00694 -0.00611 0.91584 A17 1.16312 -0.00012 0.00000 0.00063 0.00140 1.16452 A18 1.05538 0.00016 0.00000 -0.00607 -0.00495 1.05043 A19 1.04660 -0.00002 0.00000 0.00374 0.00457 1.05118 A20 2.15775 -0.00353 0.00000 -0.04178 -0.04038 2.11737 A21 2.02685 0.00312 0.00000 0.04665 0.04529 2.07214 A22 1.80602 0.00105 0.00000 -0.05017 -0.05193 1.75408 A23 2.02618 0.00022 0.00000 -0.01378 -0.01362 2.01256 A24 1.49202 -0.00150 0.00000 -0.04847 -0.04743 1.44459 A25 1.96276 0.00143 0.00000 0.06283 0.06004 2.02280 A26 2.08252 0.00004 0.00000 0.02430 0.01921 2.10172 A27 1.60075 0.00050 0.00000 -0.00989 -0.00977 1.59097 A28 1.23141 -0.00062 0.00000 0.03464 0.03935 1.27076 A29 0.85728 0.00102 0.00000 0.00656 0.00814 0.86542 A30 2.13962 0.00000 0.00000 0.00969 0.00921 2.14883 A31 1.73662 0.00020 0.00000 0.00673 0.00836 1.74499 A32 1.71964 -0.00050 0.00000 0.03061 0.02855 1.74819 A33 2.07292 0.00072 0.00000 0.00715 0.00691 2.07983 A34 2.12301 -0.00075 0.00000 -0.00256 -0.00256 2.12045 A35 2.07453 -0.00005 0.00000 -0.00474 -0.00467 2.06987 A36 1.78745 -0.00001 0.00000 -0.00207 -0.00253 1.78492 A37 0.79840 0.00028 0.00000 0.00059 0.00058 0.79898 A38 2.21426 0.00029 0.00000 0.00704 0.00300 2.21725 A39 1.47662 0.00004 0.00000 0.04230 0.04357 1.52019 A40 1.35677 0.00011 0.00000 -0.06403 -0.06252 1.29425 A41 1.55756 -0.00020 0.00000 -0.04460 -0.04381 1.51375 A42 2.04645 0.00011 0.00000 -0.02090 -0.02306 2.02339 A43 2.10021 -0.00083 0.00000 -0.00353 -0.00325 2.09696 A44 2.11477 -0.00008 0.00000 0.00189 0.00250 2.11727 A45 1.98584 0.00091 0.00000 0.00823 0.00724 1.99308 A46 2.30191 -0.00035 0.00000 0.03930 0.03826 2.34017 A47 1.55680 -0.00059 0.00000 0.01095 0.00947 1.56627 A48 2.17594 0.00068 0.00000 -0.01056 -0.01080 2.16514 A49 2.12355 -0.00018 0.00000 -0.00363 -0.00501 2.11854 A50 2.04483 -0.00012 0.00000 0.01688 0.01705 2.06187 A51 2.10032 0.00025 0.00000 -0.01110 -0.01011 2.09022 A52 0.82676 -0.00122 0.00000 -0.00609 -0.00481 0.82195 A53 2.23586 -0.00116 0.00000 0.00827 0.00637 2.24224 A54 1.46494 -0.00023 0.00000 -0.04397 -0.04340 1.42154 A55 1.79512 -0.00014 0.00000 -0.01019 -0.00990 1.78523 A56 1.68259 0.00001 0.00000 -0.06676 -0.06754 1.61505 A57 1.42010 0.00005 0.00000 0.03201 0.03558 1.45568 A58 1.96057 -0.00083 0.00000 0.04084 0.03664 1.99721 A59 2.07737 -0.00064 0.00000 0.00753 0.00683 2.08421 A60 2.12356 0.00045 0.00000 -0.00797 -0.00657 2.11699 A61 2.00460 0.00045 0.00000 0.00171 0.00138 2.00599 D1 2.55099 0.00045 0.00000 0.09379 0.09473 2.64571 D2 -0.17441 0.00077 0.00000 0.11981 0.12004 -0.05437 D3 -1.47831 0.00065 0.00000 0.09792 0.09672 -1.38159 D4 -0.12630 0.00026 0.00000 0.08066 0.08080 -0.04550 D5 -2.85170 0.00058 0.00000 0.10668 0.10612 -2.74558 D6 2.12758 0.00046 0.00000 0.08479 0.08280 2.21038 D7 -1.50912 -0.00001 0.00000 0.07235 0.07189 -1.43723 D8 2.04866 0.00032 0.00000 0.09837 0.09721 2.14587 D9 0.74477 0.00019 0.00000 0.07647 0.07389 0.81865 D10 -1.97110 -0.00092 0.00000 0.10617 0.10718 -1.86392 D11 1.58669 -0.00059 0.00000 0.13219 0.13250 1.71919 D12 0.28279 -0.00072 0.00000 0.11029 0.10918 0.39197 D13 -2.39326 -0.00010 0.00000 0.08049 0.08252 -2.31074 D14 1.16453 0.00023 0.00000 0.10651 0.10784 1.27237 D15 -0.13937 0.00010 0.00000 0.08462 0.08452 -0.05485 D16 2.32329 0.00113 0.00000 -0.09196 -0.09149 2.23180 D17 -1.69917 -0.00107 0.00000 -0.13070 -0.13193 -1.83110 D18 -2.32532 -0.00063 0.00000 -0.00603 -0.00550 -2.33081 D19 2.55621 -0.00076 0.00000 -0.01648 -0.01624 2.53998 D20 -3.06177 0.00117 0.00000 -0.10045 -0.10128 3.12013 D21 2.60339 -0.00069 0.00000 -0.00319 -0.00328 2.60012 D22 3.07226 -0.00115 0.00000 -0.00998 -0.00962 3.06264 D23 -2.83381 -0.00133 0.00000 -0.16052 -0.15832 -2.99213 D24 -0.62610 -0.00019 0.00000 -0.10046 -0.10105 -0.72715 D25 -2.28472 -0.00048 0.00000 -0.01211 -0.01389 -2.29860 D26 -2.84729 -0.00013 0.00000 -0.01371 -0.01520 -2.86249 D27 2.27396 -0.00046 0.00000 0.06488 0.06553 2.33949 D28 2.07990 -0.00038 0.00000 -0.09282 -0.09201 1.98789 D29 0.03803 -0.00046 0.00000 -0.06105 -0.05994 -0.02191 D30 -1.34679 0.00003 0.00000 0.06790 0.06697 -1.27982 D31 -1.54085 0.00011 0.00000 -0.08980 -0.09058 -1.63143 D32 2.70047 0.00003 0.00000 -0.05803 -0.05850 2.64196 D33 -2.26637 -0.00011 0.00000 0.13254 0.13227 -2.13410 D34 -2.46043 -0.00003 0.00000 -0.02516 -0.02527 -2.48570 D35 1.78088 -0.00011 0.00000 0.00661 0.00681 1.78769 D36 -2.81124 -0.00055 0.00000 0.14273 0.14212 -2.66911 D37 -3.00530 -0.00047 0.00000 -0.01498 -0.01542 -3.02072 D38 1.23601 -0.00055 0.00000 0.01679 0.01665 1.25267 D39 2.94217 -0.00029 0.00000 0.14304 0.14249 3.08466 D40 2.74811 -0.00021 0.00000 -0.01466 -0.01506 2.73305 D41 0.70623 -0.00028 0.00000 0.01711 0.01702 0.72326 D42 2.29830 -0.00191 0.00000 -0.12033 -0.12076 2.17754 D43 0.15063 -0.00158 0.00000 -0.14648 -0.14568 0.00495 D44 -1.93422 -0.00253 0.00000 -0.16013 -0.16137 -2.09559 D45 2.20129 -0.00220 0.00000 -0.18629 -0.18629 2.01500 D46 -1.80129 0.00118 0.00000 0.02321 0.02284 -1.77846 D47 2.33422 0.00152 0.00000 -0.00295 -0.00209 2.33213 D48 1.34377 -0.00134 0.00000 -0.16006 -0.15887 1.18490 D49 -0.87293 0.00017 0.00000 -0.08737 -0.08679 -0.95972 D50 1.87721 -0.00050 0.00000 0.07371 0.07340 1.95061 D51 -0.00103 0.00001 0.00000 0.00715 0.00723 0.00620 D52 -2.69136 -0.00020 0.00000 -0.01198 -0.01173 -2.70309 D53 -1.09167 0.00004 0.00000 0.07516 0.07598 -1.01569 D54 -2.96991 0.00055 0.00000 0.00860 0.00982 -2.96010 D55 0.62294 0.00033 0.00000 -0.01052 -0.00914 0.61380 D56 -0.45931 -0.00041 0.00000 0.06242 0.06384 -0.39547 D57 -1.16406 0.00028 0.00000 0.05140 0.05273 -1.11133 D58 1.79595 -0.00002 0.00000 0.06371 0.06426 1.86021 D59 0.66186 -0.00079 0.00000 0.03678 0.03627 0.69813 D60 -0.04289 -0.00010 0.00000 0.02576 0.02516 -0.01773 D61 2.91712 -0.00040 0.00000 0.03806 0.03670 2.95382 D62 -2.30687 -0.00032 0.00000 0.03709 0.03773 -2.26914 D63 -3.01161 0.00037 0.00000 0.02607 0.02662 -2.98500 D64 -0.05160 0.00007 0.00000 0.03838 0.03815 -0.01345 D65 1.48225 -0.00082 0.00000 0.01147 0.00718 1.48943 D66 2.94235 -0.00079 0.00000 0.01207 0.01065 2.95300 D67 -0.63367 0.00001 0.00000 0.01598 0.01547 -0.61820 D68 -1.47208 -0.00047 0.00000 -0.00410 -0.00733 -1.47940 D69 -0.01198 -0.00044 0.00000 -0.00350 -0.00385 -0.01583 D70 2.69519 0.00036 0.00000 0.00041 0.00096 2.69615 Item Value Threshold Converged? Maximum Force 0.008359 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.269517 0.001800 NO RMS Displacement 0.052391 0.001200 NO Predicted change in Energy=-1.876043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526402 1.192593 0.821180 2 6 0 -0.289072 0.837717 0.311084 3 1 0 -2.141213 0.465781 1.371086 4 1 0 -2.088443 2.012692 0.348321 5 1 0 0.123202 1.329236 -0.580515 6 1 0 0.094837 -0.174897 0.510342 7 6 0 -0.453673 3.290725 2.136520 8 6 0 -1.286136 2.290300 2.601328 9 1 0 -0.843939 4.318092 2.051673 10 1 0 -2.325915 2.520233 2.876252 11 1 0 -0.881047 1.386288 3.083273 12 6 0 0.792516 3.001995 1.580644 13 6 0 1.257042 1.702541 1.489935 14 1 0 1.332607 3.813290 1.065830 15 1 0 2.153853 1.490517 0.891354 16 1 0 1.035789 0.964602 2.266336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384602 0.000000 3 H 1.099383 2.166188 0.000000 4 H 1.100932 2.149347 1.855200 0.000000 5 H 2.169013 1.098412 3.111572 2.494239 0.000000 6 H 2.143610 1.101125 2.480175 3.094917 1.858276 7 C 2.698708 3.062117 3.378459 2.739251 3.400368 8 C 2.105140 2.889524 2.360830 2.407655 3.610263 9 H 3.427625 3.930717 4.121458 3.124910 4.098418 10 H 2.573940 3.682347 2.553510 2.589291 4.400669 11 H 2.360311 2.887283 2.316666 3.054530 3.799357 12 C 3.037779 2.732346 3.883692 3.285920 2.813666 13 C 2.907721 2.127928 3.618265 3.548486 2.389919 14 H 3.886108 3.471818 4.833883 3.931991 3.216152 15 H 3.692961 2.594367 4.441601 4.308669 2.513156 16 H 2.950471 2.365241 3.338209 3.812887 3.011699 6 7 8 9 10 6 H 0.000000 7 C 3.867280 0.000000 8 C 3.515182 1.381988 0.000000 9 H 4.841895 1.102265 2.146998 0.000000 10 H 4.326811 2.155493 1.099816 2.471534 0.000000 11 H 3.163799 2.169301 1.101637 3.108223 1.848332 12 C 3.424171 1.394758 2.422622 2.152200 3.411057 13 C 2.415595 2.422179 2.836972 3.401585 3.927859 14 H 4.212633 2.147149 3.396331 2.442143 4.281870 15 H 2.675504 3.404465 3.923924 4.281154 5.006841 16 H 2.295074 2.765176 2.694630 3.850370 3.754070 11 12 13 14 15 11 H 0.000000 12 C 2.769335 0.000000 13 C 2.685176 1.382966 0.000000 14 H 3.854955 1.102239 2.154260 0.000000 15 H 3.745129 2.147772 1.098873 2.469851 0.000000 16 H 2.125904 2.163406 1.093757 3.105533 1.848574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454279 -0.670026 -0.277982 2 6 0 1.459682 0.713568 -0.225439 3 1 0 2.009516 -1.266358 0.460086 4 1 0 1.278008 -1.171364 -1.242160 5 1 0 1.333881 1.319845 -1.132694 6 1 0 1.989612 1.209642 0.602547 7 6 0 -1.243891 -0.723502 -0.271107 8 6 0 -0.345829 -1.416222 0.518523 9 1 0 -1.837257 -1.274007 -1.019338 10 1 0 -0.224054 -2.502165 0.394057 11 1 0 -0.043820 -1.038537 1.508346 12 6 0 -1.271527 0.670831 -0.291657 13 6 0 -0.414362 1.419814 0.493764 14 1 0 -1.877975 1.167338 -1.066663 15 1 0 -0.336131 2.502956 0.325819 16 1 0 -0.121891 1.085880 1.493390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3746347 3.8576360 2.4457952 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1584229162 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111941514458 A.U. after 14 cycles Convg = 0.7094D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060673 0.004139931 -0.001603094 2 6 0.000654065 -0.002042414 0.003809571 3 1 0.000758897 -0.001470291 -0.000421519 4 1 -0.000423443 -0.000449686 0.000073128 5 1 -0.001217066 0.000873771 0.000031419 6 1 0.001032604 0.000295448 -0.000837657 7 6 -0.001182457 0.001807539 0.000390730 8 6 -0.000332190 -0.002584399 0.000898062 9 1 0.000348603 0.000120787 -0.000473123 10 1 0.000363836 0.000331717 -0.000750157 11 1 0.000550077 0.000341906 -0.000115704 12 6 0.000575945 -0.000026329 -0.000354734 13 6 0.000026616 0.002950439 -0.003236774 14 1 0.000236686 -0.000411842 -0.000165014 15 1 -0.000142243 -0.000821277 -0.000438009 16 1 -0.001189256 -0.003055300 0.003192874 ------------------------------------------------------------------- Cartesian Forces: Max 0.004139931 RMS 0.001457479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003731171 RMS 0.000464187 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04893 0.00126 0.00245 0.00416 0.00525 Eigenvalues --- 0.00554 0.00752 0.00925 0.01048 0.01130 Eigenvalues --- 0.01171 0.01264 0.01345 0.01512 0.01712 Eigenvalues --- 0.01799 0.01999 0.02094 0.02325 0.02387 Eigenvalues --- 0.02721 0.03308 0.03631 0.04539 0.05300 Eigenvalues --- 0.05965 0.06955 0.08309 0.17509 0.22858 Eigenvalues --- 0.25645 0.27041 0.29028 0.32828 0.35148 Eigenvalues --- 0.35493 0.36072 0.38246 0.52277 0.53849 Eigenvalues --- 0.58479 0.63194 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R8 D67 1 0.39441 0.30982 0.23240 0.21836 0.21339 R11 D70 D55 A58 D1 1 0.18718 0.17148 -0.16357 -0.16315 0.14621 RFO step: Lambda0=2.188401297D-05 Lambda=-7.01195621D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02614282 RMS(Int)= 0.00081705 Iteration 2 RMS(Cart)= 0.00058878 RMS(Int)= 0.00044463 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00044463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61652 -0.00062 0.00000 -0.00321 -0.00274 2.61378 R2 2.07753 0.00032 0.00000 0.00547 0.00552 2.08306 R3 2.08046 -0.00023 0.00000 -0.00790 -0.00769 2.07277 R4 5.09982 0.00013 0.00000 0.01390 0.01321 5.11303 R5 3.97814 -0.00026 0.00000 0.03045 0.02977 4.00790 R6 4.46034 0.00007 0.00000 0.03606 0.03568 4.49602 R7 5.74057 -0.00015 0.00000 0.00516 0.00500 5.74557 R8 5.49480 -0.00036 0.00000 -0.01333 -0.01402 5.48078 R9 2.07570 0.00038 0.00000 0.00314 0.00354 2.07924 R10 2.08082 -0.00006 0.00000 -0.00198 -0.00198 2.07884 R11 5.16339 -0.00004 0.00000 -0.04030 -0.04130 5.12209 R12 4.02120 -0.00063 0.00000 -0.01846 -0.01886 4.00234 R13 4.46966 0.00027 0.00000 0.02945 0.02989 4.49955 R14 4.46132 0.00009 0.00000 0.07448 0.07499 4.53631 R15 5.17643 0.00003 0.00000 0.02985 0.03058 5.20701 R16 4.54981 -0.00006 0.00000 -0.00512 -0.00459 4.54522 R17 4.51629 -0.00066 0.00000 0.02811 0.02838 4.54467 R18 2.61158 0.00076 0.00000 -0.00023 -0.00008 2.61149 R19 2.08298 0.00003 0.00000 -0.00114 -0.00114 2.08184 R20 2.63571 0.00074 0.00000 0.00459 0.00494 2.64065 R21 2.07835 -0.00046 0.00000 -0.00238 -0.00238 2.07597 R22 2.08179 -0.00030 0.00000 -0.00263 -0.00241 2.07938 R23 2.61343 0.00001 0.00000 0.00030 0.00109 2.61452 R24 2.08293 -0.00011 0.00000 -0.00090 -0.00090 2.08203 R25 2.07657 0.00028 0.00000 -0.00106 -0.00106 2.07551 R26 2.06690 0.00373 0.00000 0.02892 0.02949 2.09639 A1 2.11132 -0.00098 0.00000 -0.03570 -0.03590 2.07541 A2 2.08163 0.00086 0.00000 0.03033 0.02990 2.11153 A3 1.59440 0.00018 0.00000 -0.01574 -0.01633 1.57807 A4 1.92110 -0.00019 0.00000 -0.00777 -0.00829 1.91282 A5 1.70094 -0.00061 0.00000 0.00284 0.00239 1.70333 A6 2.00624 0.00010 0.00000 0.00527 0.00587 2.01211 A7 2.08574 0.00026 0.00000 0.02206 0.02189 2.10763 A8 1.29509 0.00017 0.00000 0.00518 0.00616 1.30126 A9 2.34008 0.00015 0.00000 -0.01520 -0.01663 2.32345 A10 2.13676 -0.00013 0.00000 -0.05048 -0.05099 2.08578 A11 2.08299 0.00009 0.00000 -0.02385 -0.02354 2.05945 A12 1.62421 0.00014 0.00000 0.03679 0.03682 1.66103 A13 2.04523 0.00019 0.00000 0.04820 0.04778 2.09301 A14 0.87682 0.00007 0.00000 -0.00645 -0.00624 0.87058 A15 0.89059 0.00016 0.00000 0.00059 0.00077 0.89136 A16 0.91584 0.00020 0.00000 -0.00460 -0.00440 0.91144 A17 1.16452 0.00008 0.00000 -0.00741 -0.00718 1.15735 A18 1.05043 0.00002 0.00000 -0.01267 -0.01235 1.03807 A19 1.05118 -0.00008 0.00000 -0.01502 -0.01476 1.03642 A20 2.11737 -0.00147 0.00000 -0.02258 -0.02205 2.09532 A21 2.07214 0.00112 0.00000 0.00976 0.00945 2.08159 A22 1.75408 0.00035 0.00000 -0.02303 -0.02348 1.73060 A23 2.01256 0.00027 0.00000 0.01546 0.01535 2.02791 A24 1.44459 -0.00051 0.00000 -0.01487 -0.01468 1.42991 A25 2.02280 0.00081 0.00000 0.03777 0.03705 2.05985 A26 2.10172 0.00005 0.00000 -0.01874 -0.01914 2.08259 A27 1.59097 0.00001 0.00000 -0.03063 -0.03057 1.56040 A28 1.27076 -0.00043 0.00000 -0.01176 -0.01076 1.26000 A29 0.86542 0.00076 0.00000 0.00816 0.00849 0.87391 A30 2.14883 0.00001 0.00000 -0.00957 -0.00978 2.13905 A31 1.74499 0.00004 0.00000 -0.01002 -0.00919 1.73579 A32 1.74819 -0.00019 0.00000 0.01976 0.01907 1.76727 A33 2.07983 0.00045 0.00000 0.01315 0.01299 2.09281 A34 2.12045 -0.00051 0.00000 -0.01175 -0.01160 2.10885 A35 2.06987 0.00003 0.00000 -0.00176 -0.00179 2.06807 A36 1.78492 -0.00015 0.00000 -0.01722 -0.01730 1.76762 A37 0.79898 0.00004 0.00000 -0.00516 -0.00519 0.79379 A38 2.21725 0.00001 0.00000 -0.01448 -0.01544 2.20181 A39 1.52019 0.00003 0.00000 0.01311 0.01334 1.53353 A40 1.29425 0.00022 0.00000 -0.01078 -0.01024 1.28401 A41 1.51375 -0.00026 0.00000 -0.03702 -0.03664 1.47711 A42 2.02339 0.00020 0.00000 0.00113 0.00066 2.02405 A43 2.09696 -0.00051 0.00000 -0.00176 -0.00182 2.09513 A44 2.11727 -0.00005 0.00000 -0.00613 -0.00613 2.11114 A45 1.99308 0.00058 0.00000 0.01549 0.01540 2.00848 A46 2.34017 -0.00022 0.00000 -0.01669 -0.01685 2.32332 A47 1.56627 -0.00003 0.00000 0.00357 0.00307 1.56934 A48 2.16514 0.00021 0.00000 -0.02899 -0.02926 2.13588 A49 2.11854 -0.00002 0.00000 -0.00242 -0.00293 2.11561 A50 2.06187 -0.00021 0.00000 -0.00551 -0.00531 2.05656 A51 2.09022 0.00020 0.00000 0.00470 0.00474 2.09495 A52 0.82195 -0.00035 0.00000 -0.00525 -0.00493 0.81702 A53 2.24224 -0.00046 0.00000 -0.01245 -0.01297 2.22927 A54 1.42154 0.00004 0.00000 -0.00865 -0.00862 1.41291 A55 1.78523 -0.00024 0.00000 -0.01773 -0.01754 1.76768 A56 1.61505 -0.00017 0.00000 -0.04090 -0.04095 1.57410 A57 1.45568 -0.00009 0.00000 0.00896 0.00995 1.46564 A58 1.99721 -0.00017 0.00000 0.02605 0.02490 2.02211 A59 2.08421 -0.00004 0.00000 0.01217 0.01213 2.09634 A60 2.11699 0.00017 0.00000 -0.00326 -0.00297 2.11402 A61 2.00599 0.00003 0.00000 -0.00413 -0.00429 2.00169 D1 2.64571 0.00003 0.00000 0.02265 0.02244 2.66815 D2 -0.05437 0.00015 0.00000 0.01184 0.01141 -0.04296 D3 -1.38159 0.00040 0.00000 0.03667 0.03578 -1.34580 D4 -0.04550 0.00005 0.00000 0.02130 0.02133 -0.02417 D5 -2.74558 0.00017 0.00000 0.01048 0.01030 -2.73529 D6 2.21038 0.00042 0.00000 0.03532 0.03467 2.24505 D7 -1.43723 0.00003 0.00000 0.02176 0.02192 -1.41531 D8 2.14587 0.00015 0.00000 0.01094 0.01088 2.15676 D9 0.81865 0.00040 0.00000 0.03578 0.03526 0.85391 D10 -1.86392 -0.00047 0.00000 0.03041 0.03063 -1.83328 D11 1.71919 -0.00035 0.00000 0.01960 0.01960 1.73879 D12 0.39197 -0.00010 0.00000 0.04443 0.04398 0.43594 D13 -2.31074 -0.00011 0.00000 0.03088 0.03107 -2.27967 D14 1.27237 0.00001 0.00000 0.02007 0.02003 1.29240 D15 -0.05485 0.00025 0.00000 0.04490 0.04441 -0.01044 D16 2.23180 0.00050 0.00000 -0.04578 -0.04550 2.18629 D17 -1.83110 -0.00047 0.00000 -0.09129 -0.09218 -1.92328 D18 -2.33081 -0.00045 0.00000 -0.02824 -0.02783 -2.35864 D19 2.53998 -0.00017 0.00000 -0.01014 -0.00980 2.53017 D20 3.12013 0.00054 0.00000 -0.03409 -0.03423 3.08591 D21 2.60012 -0.00037 0.00000 0.00012 0.00016 2.60027 D22 3.06264 -0.00030 0.00000 0.00396 0.00415 3.06678 D23 -2.99213 -0.00049 0.00000 -0.10175 -0.10130 -3.09343 D24 -0.72715 -0.00002 0.00000 -0.05841 -0.05813 -0.78528 D25 -2.29860 -0.00012 0.00000 -0.01021 -0.01022 -2.30882 D26 -2.86249 -0.00003 0.00000 -0.01008 -0.01008 -2.87257 D27 2.33949 -0.00041 0.00000 -0.00206 -0.00147 2.33803 D28 1.98789 -0.00047 0.00000 -0.08231 -0.08160 1.90629 D29 -0.02191 -0.00045 0.00000 -0.06741 -0.06678 -0.08869 D30 -1.27982 0.00001 0.00000 0.00785 0.00707 -1.27275 D31 -1.63143 -0.00005 0.00000 -0.07239 -0.07306 -1.70448 D32 2.64196 -0.00003 0.00000 -0.05749 -0.05824 2.58373 D33 -2.13410 0.00011 0.00000 0.06255 0.06262 -2.07148 D34 -2.48570 0.00005 0.00000 -0.01770 -0.01751 -2.50322 D35 1.78769 0.00007 0.00000 -0.00280 -0.00269 1.78499 D36 -2.66911 -0.00013 0.00000 0.05733 0.05744 -2.61167 D37 -3.02072 -0.00019 0.00000 -0.02292 -0.02269 -3.04341 D38 1.25267 -0.00017 0.00000 -0.00801 -0.00787 1.24480 D39 3.08466 0.00001 0.00000 0.06194 0.06204 -3.13649 D40 2.73305 -0.00005 0.00000 -0.01831 -0.01809 2.71496 D41 0.72326 -0.00004 0.00000 -0.00341 -0.00327 0.71998 D42 2.17754 -0.00079 0.00000 -0.05931 -0.05924 2.11831 D43 0.00495 -0.00060 0.00000 -0.04182 -0.04208 -0.03713 D44 -2.09559 -0.00077 0.00000 -0.05257 -0.05220 -2.14779 D45 2.01500 -0.00058 0.00000 -0.03508 -0.03504 1.97996 D46 -1.77846 0.00043 0.00000 0.01375 0.01368 -1.76478 D47 2.33213 0.00063 0.00000 0.03124 0.03083 2.36297 D48 1.18490 -0.00048 0.00000 -0.05629 -0.05690 1.12800 D49 -0.95972 0.00020 0.00000 -0.04497 -0.04495 -1.00467 D50 1.95061 -0.00037 0.00000 0.01146 0.01090 1.96151 D51 0.00620 0.00010 0.00000 0.00623 0.00629 0.01249 D52 -2.70309 -0.00009 0.00000 -0.01808 -0.01800 -2.72109 D53 -1.01569 -0.00017 0.00000 0.01393 0.01372 -1.00198 D54 -2.96010 0.00030 0.00000 0.00870 0.00911 -2.95099 D55 0.61380 0.00011 0.00000 -0.01561 -0.01518 0.59862 D56 -0.39547 -0.00023 0.00000 0.03304 0.03373 -0.36174 D57 -1.11133 0.00009 0.00000 0.01920 0.01986 -1.09147 D58 1.86021 -0.00008 0.00000 -0.00205 -0.00169 1.85853 D59 0.69813 -0.00034 0.00000 0.03224 0.03208 0.73021 D60 -0.01773 -0.00001 0.00000 0.01840 0.01821 0.00048 D61 2.95382 -0.00019 0.00000 -0.00285 -0.00334 2.95048 D62 -2.26914 -0.00018 0.00000 0.03324 0.03339 -2.23574 D63 -2.98500 0.00015 0.00000 0.01939 0.01952 -2.96547 D64 -0.01345 -0.00003 0.00000 -0.00186 -0.00202 -0.01547 D65 1.48943 -0.00024 0.00000 0.00551 0.00458 1.49401 D66 2.95300 -0.00044 0.00000 -0.00739 -0.00791 2.94509 D67 -0.61820 0.00003 0.00000 0.00453 0.00450 -0.61370 D68 -1.47940 -0.00002 0.00000 0.02809 0.02758 -1.45183 D69 -0.01583 -0.00022 0.00000 0.01519 0.01509 -0.00074 D70 2.69615 0.00025 0.00000 0.02711 0.02749 2.72365 Item Value Threshold Converged? Maximum Force 0.003731 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.136608 0.001800 NO RMS Displacement 0.026266 0.001200 NO Predicted change in Energy=-3.870001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526206 1.187042 0.820109 2 6 0 -0.285996 0.866224 0.298506 3 1 0 -2.090779 0.413863 1.366488 4 1 0 -2.133409 1.988016 0.380960 5 1 0 0.096013 1.401526 -0.583623 6 1 0 0.127923 -0.137769 0.474110 7 6 0 -0.452320 3.298999 2.126716 8 6 0 -1.279436 2.301748 2.607484 9 1 0 -0.837515 4.324828 2.012891 10 1 0 -2.322981 2.529114 2.864675 11 1 0 -0.863377 1.407032 3.094492 12 6 0 0.798076 2.992367 1.583448 13 6 0 1.246616 1.685669 1.509004 14 1 0 1.337349 3.791689 1.050387 15 1 0 2.140058 1.442599 0.918272 16 1 0 0.999992 0.948758 2.300723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383154 0.000000 3 H 1.102306 2.145334 0.000000 4 H 1.096863 2.162904 1.857698 0.000000 5 H 2.155936 1.100287 3.092001 2.498942 0.000000 6 H 2.147319 1.100075 2.454235 3.105038 1.867952 7 C 2.705701 3.047689 3.403895 2.755431 3.353656 8 C 2.120891 2.894656 2.400512 2.405226 3.589628 9 H 3.426766 3.899389 4.157421 3.131011 4.019832 10 H 2.572209 3.674198 2.602454 2.549032 4.360475 11 H 2.379192 2.905749 2.340704 3.051849 3.801183 12 C 3.040423 2.710493 3.878303 3.323899 2.778465 13 C 2.900301 2.117946 3.574354 3.576097 2.404935 14 H 3.877778 3.429129 4.823038 3.968316 3.150204 15 H 3.676471 2.569447 4.377119 4.341509 2.536828 16 H 2.937800 2.381060 3.272884 3.818867 3.056408 6 7 8 9 10 6 H 0.000000 7 C 3.857351 0.000000 8 C 3.533155 1.381944 0.000000 9 H 4.818162 1.101661 2.154458 0.000000 10 H 4.339815 2.153295 1.098557 2.481277 0.000000 11 H 3.199295 2.164508 1.100363 3.111923 1.855351 12 C 3.387844 1.397373 2.416953 2.152912 3.405458 13 C 2.376427 2.422969 2.822614 3.400391 3.910405 14 H 4.151560 2.145727 3.389991 2.437352 4.275951 15 H 2.596831 3.409835 3.909541 4.286184 4.988759 16 H 2.297294 2.768234 2.668422 3.854494 3.722595 11 12 13 14 15 11 H 0.000000 12 C 2.748994 0.000000 13 C 2.653956 1.383542 0.000000 14 H 3.835121 1.101764 2.157285 0.000000 15 H 3.709154 2.155263 1.098311 2.485965 0.000000 16 H 2.076591 2.175223 1.109361 3.124005 1.858709 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445578 -0.704968 -0.263866 2 6 0 1.462653 0.677966 -0.246069 3 1 0 1.999948 -1.254846 0.514198 4 1 0 1.278438 -1.255603 -1.197661 5 1 0 1.329972 1.242753 -1.180972 6 1 0 1.993141 1.198859 0.564744 7 6 0 -1.259991 -0.690965 -0.286637 8 6 0 -0.395924 -1.403791 0.522706 9 1 0 -1.849117 -1.214269 -1.056534 10 1 0 -0.287914 -2.489022 0.390665 11 1 0 -0.104209 -1.023144 1.513064 12 6 0 -1.247298 0.706339 -0.292264 13 6 0 -0.372430 1.418690 0.508580 14 1 0 -1.818556 1.222776 -1.080199 15 1 0 -0.245186 2.499460 0.360150 16 1 0 -0.092042 1.053406 1.517852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3785137 3.8587029 2.4615073 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2240699547 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111863331361 A.U. after 14 cycles Convg = 0.2769D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185151 -0.003097553 0.002384908 2 6 0.000022892 0.001411650 0.000609167 3 1 -0.000217692 0.001588082 0.000446596 4 1 -0.000124462 0.000889460 -0.001264065 5 1 0.000328842 -0.000727684 0.000810419 6 1 0.000266444 -0.000475399 -0.001877912 7 6 0.000384463 -0.000605319 0.000510345 8 6 -0.000868640 0.000284399 -0.000733740 9 1 -0.000104767 -0.000151269 0.000051189 10 1 -0.000043590 -0.000097271 0.000358560 11 1 -0.000622872 -0.000450239 0.000060415 12 6 0.000067085 -0.001086067 -0.001021677 13 6 -0.001755055 -0.000852890 0.003544120 14 1 0.001100734 -0.000508237 0.000134013 15 1 0.000237665 0.000091519 0.000144980 16 1 0.001143801 0.003786818 -0.004157318 ------------------------------------------------------------------- Cartesian Forces: Max 0.004157318 RMS 0.001322824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004235805 RMS 0.000501488 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04881 -0.00071 0.00258 0.00442 0.00546 Eigenvalues --- 0.00702 0.00843 0.00946 0.01062 0.01111 Eigenvalues --- 0.01196 0.01312 0.01358 0.01664 0.01700 Eigenvalues --- 0.01873 0.02012 0.02121 0.02304 0.02426 Eigenvalues --- 0.02779 0.03330 0.03648 0.04504 0.05301 Eigenvalues --- 0.06123 0.06947 0.08310 0.18627 0.22844 Eigenvalues --- 0.25806 0.27139 0.29046 0.32825 0.35149 Eigenvalues --- 0.35501 0.36075 0.38224 0.52279 0.53869 Eigenvalues --- 0.58499 0.63072 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R8 D67 1 0.39642 0.31025 0.23915 0.22106 0.21778 R11 D70 D55 A58 A25 1 0.18225 0.17189 -0.16261 -0.15881 -0.14411 RFO step: Lambda0=2.998375673D-06 Lambda=-1.02012765D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.04236967 RMS(Int)= 0.00204121 Iteration 2 RMS(Cart)= 0.00153925 RMS(Int)= 0.00110794 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00110794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61378 0.00068 0.00000 0.00061 0.00193 2.61571 R2 2.08306 -0.00049 0.00000 -0.00147 -0.00116 2.08190 R3 2.07277 0.00093 0.00000 0.00528 0.00581 2.07858 R4 5.11303 -0.00019 0.00000 0.04831 0.04638 5.15941 R5 4.00790 -0.00010 0.00000 0.01785 0.01561 4.02351 R6 4.49602 -0.00027 0.00000 -0.05188 -0.05270 4.44332 R7 5.74557 0.00038 0.00000 0.01152 0.01037 5.75593 R8 5.48078 0.00015 0.00000 -0.06001 -0.06203 5.41874 R9 2.07924 -0.00103 0.00000 -0.00216 -0.00159 2.07765 R10 2.07884 0.00023 0.00000 0.00385 0.00385 2.08269 R11 5.12209 -0.00051 0.00000 -0.05066 -0.05130 5.07079 R12 4.00234 0.00035 0.00000 -0.05360 -0.05312 3.94922 R13 4.49955 -0.00099 0.00000 -0.01835 -0.01846 4.48109 R14 4.53631 -0.00066 0.00000 0.00595 0.00795 4.54426 R15 5.20701 0.00016 0.00000 0.11571 0.11637 5.32338 R16 4.54522 0.00034 0.00000 -0.02625 -0.02574 4.51948 R17 4.54467 0.00018 0.00000 0.00209 0.00385 4.54852 R18 2.61149 0.00013 0.00000 -0.00164 -0.00004 2.61145 R19 2.08184 -0.00011 0.00000 0.00131 0.00131 2.08315 R20 2.64065 0.00055 0.00000 -0.00040 0.00027 2.64093 R21 2.07597 0.00011 0.00000 0.00028 0.00028 2.07625 R22 2.07938 0.00015 0.00000 0.00238 0.00382 2.08321 R23 2.61452 -0.00164 0.00000 -0.00230 -0.00094 2.61357 R24 2.08203 0.00011 0.00000 0.00072 0.00072 2.08275 R25 2.07551 0.00010 0.00000 0.00145 0.00145 2.07695 R26 2.09639 -0.00424 0.00000 -0.03329 -0.03311 2.06328 A1 2.07541 0.00089 0.00000 -0.00036 -0.00072 2.07469 A2 2.11153 -0.00087 0.00000 -0.00880 -0.00878 2.10275 A3 1.57807 -0.00025 0.00000 -0.02384 -0.02475 1.55333 A4 1.91282 0.00022 0.00000 0.02180 0.01782 1.93063 A5 1.70333 0.00059 0.00000 0.07068 0.06947 1.77280 A6 2.01211 -0.00004 0.00000 0.01289 0.01361 2.02572 A7 2.10763 -0.00013 0.00000 -0.01916 -0.02085 2.08678 A8 1.30126 -0.00026 0.00000 -0.05844 -0.05564 1.24561 A9 2.32345 0.00004 0.00000 -0.05916 -0.06072 2.26273 A10 2.08578 0.00031 0.00000 -0.07555 -0.07631 2.00947 A11 2.05945 0.00005 0.00000 -0.03015 -0.03219 2.02725 A12 1.66103 -0.00003 0.00000 0.05601 0.05652 1.71755 A13 2.09301 -0.00035 0.00000 0.06044 0.06093 2.15394 A14 0.87058 0.00011 0.00000 0.00045 0.00137 0.87196 A15 0.89136 -0.00026 0.00000 0.00189 0.00222 0.89358 A16 0.91144 0.00021 0.00000 0.00278 0.00314 0.91458 A17 1.15735 0.00002 0.00000 0.01953 0.01959 1.17693 A18 1.03807 0.00029 0.00000 0.01699 0.01789 1.05596 A19 1.03642 0.00027 0.00000 0.03584 0.03658 1.07300 A20 2.09532 0.00073 0.00000 0.00927 0.00963 2.10496 A21 2.08159 -0.00013 0.00000 0.00096 0.00084 2.08243 A22 1.73060 -0.00018 0.00000 -0.03972 -0.04034 1.69026 A23 2.02791 -0.00063 0.00000 -0.02094 -0.02111 2.00681 A24 1.42991 0.00020 0.00000 -0.01245 -0.01167 1.41824 A25 2.05985 -0.00074 0.00000 0.02966 0.02923 2.08908 A26 2.08259 -0.00013 0.00000 0.01446 0.01288 2.09547 A27 1.56040 0.00012 0.00000 0.00154 0.00188 1.56228 A28 1.26000 0.00085 0.00000 0.03769 0.03836 1.29836 A29 0.87391 -0.00098 0.00000 0.00144 0.00189 0.87580 A30 2.13905 0.00001 0.00000 0.03718 0.03702 2.17607 A31 1.73579 -0.00016 0.00000 0.04146 0.04228 1.77807 A32 1.76727 0.00010 0.00000 0.00636 0.00539 1.77266 A33 2.09281 -0.00032 0.00000 -0.00375 -0.00299 2.08983 A34 2.10885 0.00041 0.00000 0.01779 0.01671 2.12556 A35 2.06807 -0.00010 0.00000 -0.01495 -0.01483 2.05324 A36 1.76762 0.00019 0.00000 0.02115 0.02068 1.78830 A37 0.79379 0.00011 0.00000 0.00608 0.00618 0.79997 A38 2.20181 -0.00014 0.00000 0.00928 0.00422 2.20604 A39 1.53353 0.00005 0.00000 0.06264 0.06333 1.59686 A40 1.28401 -0.00014 0.00000 -0.08386 -0.08191 1.20210 A41 1.47711 0.00018 0.00000 -0.01735 -0.01649 1.46062 A42 2.02405 0.00004 0.00000 -0.04427 -0.04707 1.97698 A43 2.09513 0.00042 0.00000 0.00437 0.00415 2.09928 A44 2.11114 0.00003 0.00000 0.01086 0.01176 2.12291 A45 2.00848 -0.00046 0.00000 -0.01637 -0.01702 1.99146 A46 2.32332 0.00021 0.00000 0.01092 0.01018 2.33350 A47 1.56934 -0.00009 0.00000 0.01415 0.01275 1.58210 A48 2.13588 -0.00022 0.00000 -0.03313 -0.03286 2.10302 A49 2.11561 -0.00023 0.00000 -0.00058 -0.00128 2.11434 A50 2.05656 0.00036 0.00000 0.01728 0.01771 2.07427 A51 2.09495 -0.00011 0.00000 -0.01899 -0.01891 2.07605 A52 0.81702 0.00011 0.00000 0.00986 0.01045 0.82747 A53 2.22927 0.00015 0.00000 0.01287 0.01298 2.24225 A54 1.41291 -0.00003 0.00000 -0.01754 -0.01760 1.39531 A55 1.76768 -0.00006 0.00000 0.00199 0.00264 1.77033 A56 1.57410 0.00014 0.00000 -0.03218 -0.03242 1.54168 A57 1.46564 0.00005 0.00000 0.02092 0.02168 1.48732 A58 2.02211 0.00005 0.00000 0.03030 0.02913 2.05124 A59 2.09634 -0.00032 0.00000 -0.01954 -0.01998 2.07636 A60 2.11402 0.00020 0.00000 0.00284 0.00303 2.11705 A61 2.00169 -0.00003 0.00000 0.00812 0.00812 2.00982 D1 2.66815 -0.00004 0.00000 0.07718 0.07844 2.74659 D2 -0.04296 0.00019 0.00000 0.11017 0.11059 0.06763 D3 -1.34580 -0.00068 0.00000 0.08827 0.08851 -1.25729 D4 -0.02417 0.00000 0.00000 0.06451 0.06455 0.04038 D5 -2.73529 0.00023 0.00000 0.09750 0.09670 -2.63859 D6 2.24505 -0.00064 0.00000 0.07560 0.07463 2.31968 D7 -1.41531 0.00000 0.00000 0.03737 0.03653 -1.37879 D8 2.15676 0.00023 0.00000 0.07035 0.06868 2.22543 D9 0.85391 -0.00065 0.00000 0.04845 0.04660 0.90052 D10 -1.83328 0.00030 0.00000 0.08477 0.08593 -1.74735 D11 1.73879 0.00053 0.00000 0.11776 0.11809 1.85687 D12 0.43594 -0.00034 0.00000 0.09586 0.09601 0.53195 D13 -2.27967 -0.00001 0.00000 0.04830 0.05138 -2.22829 D14 1.29240 0.00022 0.00000 0.08128 0.08354 1.37594 D15 -0.01044 -0.00065 0.00000 0.05938 0.06146 0.05102 D16 2.18629 -0.00058 0.00000 -0.08349 -0.08298 2.10331 D17 -1.92328 0.00029 0.00000 -0.10930 -0.10906 -2.03234 D18 -2.35864 0.00040 0.00000 0.02971 0.03000 -2.32864 D19 2.53017 -0.00011 0.00000 -0.02130 -0.02145 2.50872 D20 3.08591 -0.00058 0.00000 -0.10996 -0.11011 2.97580 D21 2.60027 0.00028 0.00000 -0.00548 -0.00544 2.59483 D22 3.06678 -0.00007 0.00000 -0.02004 -0.01999 3.04679 D23 -3.09343 0.00006 0.00000 -0.11585 -0.11354 3.07621 D24 -0.78528 0.00001 0.00000 -0.07629 -0.07647 -0.86176 D25 -2.30882 -0.00003 0.00000 -0.00189 -0.00325 -2.31207 D26 -2.87257 0.00001 0.00000 -0.00159 -0.00259 -2.87516 D27 2.33803 0.00039 0.00000 0.05704 0.05683 2.39486 D28 1.90629 0.00036 0.00000 -0.01701 -0.01665 1.88964 D29 -0.08869 0.00039 0.00000 -0.01600 -0.01545 -0.10414 D30 -1.27275 0.00020 0.00000 0.05497 0.05461 -1.21814 D31 -1.70448 0.00017 0.00000 -0.01909 -0.01887 -1.72336 D32 2.58373 0.00020 0.00000 -0.01808 -0.01767 2.56605 D33 -2.07148 -0.00009 0.00000 0.08278 0.08187 -1.98961 D34 -2.50322 -0.00011 0.00000 0.00872 0.00839 -2.49483 D35 1.78499 -0.00009 0.00000 0.00974 0.00959 1.79458 D36 -2.61167 -0.00002 0.00000 0.10846 0.10717 -2.50450 D37 -3.04341 -0.00004 0.00000 0.03441 0.03369 -3.00972 D38 1.24480 -0.00002 0.00000 0.03542 0.03489 1.27969 D39 -3.13649 -0.00013 0.00000 0.10397 0.10264 -3.03385 D40 2.71496 -0.00015 0.00000 0.02991 0.02916 2.74412 D41 0.71998 -0.00013 0.00000 0.03092 0.03036 0.75034 D42 2.11831 0.00013 0.00000 -0.06350 -0.06389 2.05442 D43 -0.03713 -0.00016 0.00000 -0.08210 -0.08163 -0.11876 D44 -2.14779 -0.00050 0.00000 -0.09292 -0.09353 -2.24131 D45 1.97996 -0.00079 0.00000 -0.11152 -0.11126 1.86870 D46 -1.76478 -0.00030 0.00000 0.00331 0.00269 -1.76209 D47 2.36297 -0.00059 0.00000 -0.01529 -0.01505 2.34792 D48 1.12800 -0.00044 0.00000 -0.07306 -0.07215 1.05585 D49 -1.00467 -0.00005 0.00000 -0.08689 -0.08639 -1.09106 D50 1.96151 0.00029 0.00000 0.11992 0.11923 2.08074 D51 0.01249 -0.00009 0.00000 0.01064 0.01053 0.02302 D52 -2.72109 0.00003 0.00000 0.01760 0.01761 -2.70348 D53 -1.00198 0.00033 0.00000 0.12741 0.12794 -0.87404 D54 -2.95099 -0.00006 0.00000 0.01814 0.01923 -2.93175 D55 0.59862 0.00006 0.00000 0.02509 0.02631 0.62493 D56 -0.36174 0.00005 0.00000 0.05413 0.05443 -0.30731 D57 -1.09147 -0.00029 0.00000 0.04621 0.04683 -1.04464 D58 1.85853 -0.00013 0.00000 0.03066 0.03057 1.88910 D59 0.73021 0.00016 0.00000 -0.00027 -0.00129 0.72892 D60 0.00048 -0.00018 0.00000 -0.00819 -0.00889 -0.00841 D61 2.95048 -0.00002 0.00000 -0.02373 -0.02515 2.92533 D62 -2.23574 0.00022 0.00000 0.00606 0.00614 -2.22960 D63 -2.96547 -0.00012 0.00000 -0.00186 -0.00145 -2.96693 D64 -0.01547 0.00004 0.00000 -0.01741 -0.01772 -0.03319 D65 1.49401 0.00009 0.00000 0.00836 0.00615 1.50016 D66 2.94509 0.00026 0.00000 0.01509 0.01417 2.95926 D67 -0.61370 -0.00015 0.00000 -0.00705 -0.00778 -0.62148 D68 -1.45183 -0.00012 0.00000 0.02026 0.01845 -1.43337 D69 -0.00074 0.00004 0.00000 0.02699 0.02647 0.02573 D70 2.72365 -0.00036 0.00000 0.00485 0.00452 2.72817 Item Value Threshold Converged? Maximum Force 0.004236 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.196864 0.001800 NO RMS Displacement 0.042240 0.001200 NO Predicted change in Energy=-5.756295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512010 1.145922 0.847159 2 6 0 -0.274214 0.900124 0.278487 3 1 0 -1.995095 0.349076 1.434860 4 1 0 -2.183241 1.903522 0.416634 5 1 0 0.070077 1.484192 -0.587021 6 1 0 0.171910 -0.103498 0.369934 7 6 0 -0.440660 3.304882 2.129864 8 6 0 -1.308540 2.337598 2.599810 9 1 0 -0.791612 4.343057 2.010652 10 1 0 -2.350726 2.594928 2.833863 11 1 0 -0.942923 1.431681 3.110586 12 6 0 0.806264 2.976094 1.591225 13 6 0 1.228476 1.661256 1.515425 14 1 0 1.370779 3.749935 1.046048 15 1 0 2.130330 1.424500 0.933552 16 1 0 0.975193 0.938437 2.293563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384177 0.000000 3 H 1.101693 2.145293 0.000000 4 H 1.099936 2.161083 1.867749 0.000000 5 H 2.162013 1.099444 3.105065 2.502120 0.000000 6 H 2.150438 1.102110 2.456583 3.094681 1.856582 7 C 2.730244 3.039434 3.411171 2.817011 3.310171 8 C 2.129149 2.919709 2.404721 2.391606 3.575581 9 H 3.477695 3.888687 4.210914 3.229373 3.957717 10 H 2.598086 3.703270 2.669744 2.519739 4.335489 11 H 2.351302 2.958126 2.255473 3.003065 3.834218 12 C 3.045909 2.683349 3.843603 3.386327 2.740894 13 C 2.867475 2.089835 3.481338 3.592471 2.406973 14 H 3.889848 3.378842 4.800638 4.054190 3.080963 15 H 3.653999 2.546745 4.292665 4.370762 2.561318 16 H 2.884669 2.371290 3.147591 3.798679 3.068363 6 7 8 9 10 6 H 0.000000 7 C 3.884540 0.000000 8 C 3.622572 1.381920 0.000000 9 H 4.836547 1.102355 2.153181 0.000000 10 H 4.440286 2.155922 1.098704 2.482835 0.000000 11 H 3.333287 2.173238 1.102385 3.115904 1.847059 12 C 3.373106 1.397517 2.428440 2.144229 3.414092 13 C 2.354323 2.421788 2.840735 3.393827 3.926921 14 H 4.091866 2.157323 3.404060 2.440940 4.287181 15 H 2.547126 3.402497 3.928866 4.268005 5.006090 16 H 2.330502 2.762517 2.695714 3.846178 3.754680 11 12 13 14 15 11 H 0.000000 12 C 2.784480 0.000000 13 C 2.704111 1.383042 0.000000 14 H 3.871671 1.102146 2.145495 0.000000 15 H 3.766220 2.143158 1.099077 2.448923 0.000000 16 H 2.142426 2.161912 1.091842 3.101178 1.849386 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369697 -0.853868 -0.225529 2 6 0 1.510609 0.521984 -0.281384 3 1 0 1.832711 -1.402528 0.610125 4 1 0 1.187195 -1.433671 -1.142252 5 1 0 1.404548 1.057232 -1.235867 6 1 0 2.133925 1.031560 0.471249 7 6 0 -1.340657 -0.530824 -0.287626 8 6 0 -0.568441 -1.380940 0.480936 9 1 0 -2.004224 -0.946303 -1.063670 10 1 0 -0.597492 -2.465359 0.306747 11 1 0 -0.222170 -1.095865 1.487952 12 6 0 -1.152118 0.853794 -0.269135 13 6 0 -0.185067 1.433345 0.531952 14 1 0 -1.642792 1.467632 -1.041900 15 1 0 0.052416 2.497593 0.394301 16 1 0 0.051743 1.028766 1.518032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3689469 3.8780751 2.4537941 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2302306549 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112067056935 A.U. after 14 cycles Convg = 0.9589D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001399029 0.001561893 0.002194881 2 6 0.003372741 -0.001228977 0.001611329 3 1 -0.001324747 0.001079881 -0.001241856 4 1 0.000445249 -0.000773026 0.000241522 5 1 -0.000921432 0.000286798 -0.000197865 6 1 -0.000255304 0.000059308 -0.000628302 7 6 0.002412734 0.001682288 -0.002371045 8 6 0.001334881 -0.004020719 -0.000487957 9 1 -0.000874001 -0.000149026 0.000308071 10 1 0.000035253 0.000615378 -0.000532150 11 1 0.000974091 0.001442412 -0.000002551 12 6 -0.003946076 0.001237709 0.000463894 13 6 0.001226872 0.002473016 -0.005150640 14 1 -0.000226648 0.001022772 0.001605642 15 1 0.000627736 -0.001247535 -0.000082368 16 1 -0.001482320 -0.004042173 0.004269396 ------------------------------------------------------------------- Cartesian Forces: Max 0.005150640 RMS 0.001839080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004699257 RMS 0.000637947 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04843 0.00073 0.00344 0.00407 0.00546 Eigenvalues --- 0.00801 0.00913 0.00961 0.01062 0.01109 Eigenvalues --- 0.01210 0.01317 0.01360 0.01668 0.01700 Eigenvalues --- 0.01877 0.02028 0.02127 0.02310 0.02445 Eigenvalues --- 0.02780 0.03321 0.03646 0.04546 0.05297 Eigenvalues --- 0.06186 0.06984 0.08332 0.18956 0.22848 Eigenvalues --- 0.25540 0.27175 0.28978 0.32822 0.35150 Eigenvalues --- 0.35502 0.36072 0.38244 0.52288 0.53899 Eigenvalues --- 0.58362 0.63160 Eigenvectors required to have negative eigenvalues: R12 R5 R8 R14 D67 1 0.40339 0.30145 0.23535 0.22541 0.22022 R11 D70 A58 D55 A25 1 0.18762 0.17153 -0.16665 -0.16541 -0.14835 RFO step: Lambda0=1.159510090D-04 Lambda=-8.40085441D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02010793 RMS(Int)= 0.00055245 Iteration 2 RMS(Cart)= 0.00038307 RMS(Int)= 0.00034303 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00034303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61571 0.00114 0.00000 -0.00321 -0.00306 2.61265 R2 2.08190 -0.00055 0.00000 -0.00189 -0.00179 2.08010 R3 2.07858 -0.00068 0.00000 -0.00231 -0.00205 2.07653 R4 5.15941 0.00015 0.00000 -0.01379 -0.01421 5.14520 R5 4.02351 -0.00075 0.00000 0.00008 -0.00068 4.02283 R6 4.44332 -0.00008 0.00000 0.02477 0.02450 4.46781 R7 5.75593 -0.00062 0.00000 0.00490 0.00487 5.76081 R8 5.41874 0.00006 0.00000 0.03017 0.02975 5.44849 R9 2.07765 0.00046 0.00000 0.00078 0.00086 2.07851 R10 2.08269 -0.00021 0.00000 -0.00251 -0.00251 2.08018 R11 5.07079 0.00072 0.00000 0.03957 0.03946 5.11025 R12 3.94922 -0.00090 0.00000 0.03477 0.03509 3.98431 R13 4.48109 0.00078 0.00000 -0.00675 -0.00699 4.47410 R14 4.54426 -0.00032 0.00000 0.00171 0.00250 4.54677 R15 5.32338 -0.00009 0.00000 -0.07657 -0.07650 5.24688 R16 4.51948 -0.00047 0.00000 -0.00074 -0.00078 4.51870 R17 4.54852 -0.00055 0.00000 -0.01444 -0.01419 4.53433 R18 2.61145 0.00002 0.00000 -0.00085 -0.00035 2.61110 R19 2.08315 0.00010 0.00000 -0.00081 -0.00081 2.08234 R20 2.64093 -0.00271 0.00000 -0.00242 -0.00228 2.63865 R21 2.07625 0.00000 0.00000 0.00046 0.00046 2.07671 R22 2.08321 -0.00062 0.00000 -0.00422 -0.00380 2.07940 R23 2.61357 0.00220 0.00000 -0.00157 -0.00145 2.61212 R24 2.08275 -0.00019 0.00000 -0.00036 -0.00036 2.08239 R25 2.07695 0.00083 0.00000 -0.00105 -0.00105 2.07590 R26 2.06328 0.00470 0.00000 0.02338 0.02343 2.08671 A1 2.07469 -0.00029 0.00000 0.01903 0.01847 2.09316 A2 2.10275 0.00047 0.00000 -0.00456 -0.00453 2.09822 A3 1.55333 0.00004 0.00000 0.01325 0.01310 1.56643 A4 1.93063 -0.00040 0.00000 -0.00517 -0.00593 1.92471 A5 1.77280 -0.00082 0.00000 -0.02978 -0.02996 1.74284 A6 2.02572 -0.00027 0.00000 -0.01406 -0.01359 2.01213 A7 2.08678 0.00038 0.00000 0.01301 0.01224 2.09902 A8 1.24561 0.00073 0.00000 0.03263 0.03373 1.27934 A9 2.26273 0.00037 0.00000 0.03783 0.03691 2.29964 A10 2.00947 0.00039 0.00000 0.05184 0.05126 2.06073 A11 2.02725 0.00025 0.00000 0.00762 0.00677 2.03402 A12 1.71755 -0.00030 0.00000 -0.04009 -0.03989 1.67766 A13 2.15394 0.00002 0.00000 -0.04283 -0.04263 2.11132 A14 0.87196 -0.00018 0.00000 -0.00223 -0.00192 0.87003 A15 0.89358 0.00006 0.00000 -0.00196 -0.00195 0.89163 A16 0.91458 -0.00059 0.00000 -0.00487 -0.00485 0.90973 A17 1.17693 -0.00022 0.00000 -0.01142 -0.01151 1.16542 A18 1.05596 -0.00062 0.00000 -0.01299 -0.01276 1.04320 A19 1.07300 -0.00046 0.00000 -0.02015 -0.02005 1.05295 A20 2.10496 -0.00098 0.00000 -0.00851 -0.00834 2.09662 A21 2.08243 0.00062 0.00000 0.00980 0.00959 2.09202 A22 1.69026 -0.00029 0.00000 0.01068 0.01046 1.70072 A23 2.00681 0.00027 0.00000 0.00166 0.00171 2.00851 A24 1.41824 0.00000 0.00000 -0.01037 -0.01028 1.40796 A25 2.08908 0.00112 0.00000 -0.01970 -0.01974 2.06934 A26 2.09547 0.00069 0.00000 0.01288 0.01268 2.10815 A27 1.56228 0.00030 0.00000 0.01899 0.01885 1.58113 A28 1.29836 -0.00022 0.00000 0.00803 0.00795 1.30631 A29 0.87580 0.00106 0.00000 -0.00122 -0.00122 0.87458 A30 2.17607 -0.00012 0.00000 -0.01737 -0.01752 2.15855 A31 1.77807 0.00001 0.00000 -0.02142 -0.02114 1.75693 A32 1.77266 0.00009 0.00000 0.00040 0.00025 1.77291 A33 2.08983 0.00023 0.00000 -0.00284 -0.00270 2.08713 A34 2.12556 -0.00042 0.00000 -0.01025 -0.01066 2.11490 A35 2.05324 0.00020 0.00000 0.01507 0.01524 2.06849 A36 1.78830 -0.00025 0.00000 -0.00772 -0.00798 1.78032 A37 0.79997 -0.00025 0.00000 -0.00466 -0.00454 0.79542 A38 2.20604 0.00039 0.00000 0.00225 0.00042 2.20645 A39 1.59686 -0.00024 0.00000 -0.03416 -0.03380 1.56306 A40 1.20210 0.00081 0.00000 0.04232 0.04303 1.24513 A41 1.46062 -0.00021 0.00000 0.01049 0.01061 1.47123 A42 1.97698 0.00043 0.00000 0.02392 0.02311 2.00009 A43 2.09928 -0.00070 0.00000 -0.00627 -0.00634 2.09294 A44 2.12291 -0.00019 0.00000 -0.00547 -0.00518 2.11773 A45 1.99146 0.00070 0.00000 0.01254 0.01231 2.00377 A46 2.33350 0.00025 0.00000 0.02703 0.02689 2.36040 A47 1.58210 0.00058 0.00000 -0.00711 -0.00743 1.57467 A48 2.10302 0.00044 0.00000 0.04087 0.04070 2.14372 A49 2.11434 0.00064 0.00000 0.00249 0.00222 2.11656 A50 2.07427 -0.00049 0.00000 -0.00506 -0.00478 2.06948 A51 2.07605 -0.00011 0.00000 0.00869 0.00816 2.08420 A52 0.82747 0.00008 0.00000 -0.00589 -0.00581 0.82167 A53 2.24225 0.00015 0.00000 0.00016 0.00022 2.24247 A54 1.39531 -0.00015 0.00000 -0.00881 -0.00886 1.38645 A55 1.77033 -0.00006 0.00000 0.00412 0.00413 1.77446 A56 1.54168 0.00008 0.00000 0.01259 0.01255 1.55423 A57 1.48732 0.00008 0.00000 0.00214 0.00216 1.48948 A58 2.05124 -0.00014 0.00000 -0.02537 -0.02543 2.02581 A59 2.07636 0.00088 0.00000 0.01623 0.01608 2.09244 A60 2.11705 -0.00067 0.00000 -0.00363 -0.00371 2.11335 A61 2.00982 -0.00010 0.00000 -0.00617 -0.00615 2.00366 D1 2.74659 -0.00028 0.00000 -0.02439 -0.02439 2.72220 D2 0.06763 -0.00011 0.00000 -0.03210 -0.03217 0.03546 D3 -1.25729 0.00031 0.00000 -0.04700 -0.04702 -1.30431 D4 0.04038 0.00004 0.00000 -0.02210 -0.02203 0.01835 D5 -2.63859 0.00021 0.00000 -0.02982 -0.02981 -2.66839 D6 2.31968 0.00063 0.00000 -0.04472 -0.04466 2.27502 D7 -1.37879 0.00009 0.00000 0.00633 0.00616 -1.37263 D8 2.22543 0.00026 0.00000 -0.00139 -0.00162 2.22381 D9 0.90052 0.00068 0.00000 -0.01629 -0.01647 0.88404 D10 -1.74735 -0.00028 0.00000 -0.01638 -0.01621 -1.76356 D11 1.85687 -0.00011 0.00000 -0.02409 -0.02399 1.83288 D12 0.53195 0.00031 0.00000 -0.03899 -0.03884 0.49312 D13 -2.22829 0.00011 0.00000 -0.00122 -0.00066 -2.22894 D14 1.37594 0.00028 0.00000 -0.00894 -0.00844 1.36750 D15 0.05102 0.00070 0.00000 -0.02384 -0.02329 0.02773 D16 2.10331 0.00088 0.00000 0.04184 0.04191 2.14522 D17 -2.03234 0.00068 0.00000 0.07804 0.07792 -1.95442 D18 -2.32864 -0.00020 0.00000 -0.00890 -0.00885 -2.33749 D19 2.50872 0.00040 0.00000 0.01797 0.01807 2.52679 D20 2.97580 0.00040 0.00000 0.04584 0.04586 3.02166 D21 2.59483 -0.00065 0.00000 0.00165 0.00160 2.59644 D22 3.04679 -0.00019 0.00000 0.00720 0.00723 3.05403 D23 3.07621 0.00094 0.00000 0.06947 0.07068 -3.13629 D24 -0.86176 0.00048 0.00000 0.03248 0.03274 -0.82902 D25 -2.31207 0.00003 0.00000 0.00168 0.00165 -2.31042 D26 -2.87516 -0.00005 0.00000 0.00004 0.00002 -2.87513 D27 2.39486 -0.00025 0.00000 -0.00716 -0.00702 2.38784 D28 1.88964 -0.00032 0.00000 0.00517 0.00541 1.89505 D29 -0.10414 -0.00010 0.00000 0.02006 0.02027 -0.08387 D30 -1.21814 0.00000 0.00000 -0.02064 -0.02070 -1.23884 D31 -1.72336 -0.00006 0.00000 -0.00831 -0.00827 -1.73163 D32 2.56605 0.00016 0.00000 0.00658 0.00659 2.57265 D33 -1.98961 -0.00001 0.00000 -0.02642 -0.02652 -2.01613 D34 -2.49483 -0.00008 0.00000 -0.01409 -0.01409 -2.50892 D35 1.79458 0.00014 0.00000 0.00080 0.00077 1.79536 D36 -2.50450 -0.00018 0.00000 -0.03838 -0.03864 -2.54313 D37 -3.00972 -0.00024 0.00000 -0.02605 -0.02621 -3.03592 D38 1.27969 -0.00002 0.00000 -0.01116 -0.01134 1.26835 D39 -3.03385 -0.00005 0.00000 -0.03622 -0.03659 -3.07044 D40 2.74412 -0.00012 0.00000 -0.02389 -0.02416 2.71995 D41 0.75034 0.00010 0.00000 -0.00900 -0.00930 0.74104 D42 2.05442 -0.00034 0.00000 0.01877 0.01892 2.07334 D43 -0.11876 -0.00034 0.00000 0.01304 0.01278 -0.10598 D44 -2.24131 0.00003 0.00000 0.01597 0.01611 -2.22520 D45 1.86870 0.00003 0.00000 0.01024 0.00997 1.87867 D46 -1.76209 0.00036 0.00000 0.00009 0.00009 -1.76200 D47 2.34792 0.00035 0.00000 -0.00564 -0.00605 2.34187 D48 1.05585 -0.00037 0.00000 0.00287 0.00286 1.05871 D49 -1.09106 0.00062 0.00000 0.04529 0.04535 -1.04571 D50 2.08074 -0.00086 0.00000 -0.06369 -0.06407 2.01667 D51 0.02302 -0.00008 0.00000 -0.00331 -0.00339 0.01963 D52 -2.70348 0.00033 0.00000 -0.00846 -0.00849 -2.71197 D53 -0.87404 -0.00095 0.00000 -0.07795 -0.07796 -0.95200 D54 -2.93175 -0.00017 0.00000 -0.01757 -0.01729 -2.94904 D55 0.62493 0.00024 0.00000 -0.02272 -0.02239 0.60255 D56 -0.30731 -0.00016 0.00000 -0.02212 -0.02192 -0.32924 D57 -1.04464 0.00034 0.00000 -0.01444 -0.01423 -1.05887 D58 1.88910 0.00057 0.00000 0.02051 0.02041 1.90951 D59 0.72892 -0.00023 0.00000 0.00938 0.00911 0.73803 D60 -0.00841 0.00027 0.00000 0.01705 0.01681 0.00840 D61 2.92533 0.00050 0.00000 0.05200 0.05144 2.97678 D62 -2.22960 -0.00032 0.00000 -0.00283 -0.00284 -2.23244 D63 -2.96693 0.00018 0.00000 0.00485 0.00486 -2.96207 D64 -0.03319 0.00041 0.00000 0.03980 0.03950 0.00631 D65 1.50016 -0.00012 0.00000 -0.00929 -0.00959 1.49057 D66 2.95926 -0.00007 0.00000 -0.00126 -0.00130 2.95796 D67 -0.62148 0.00022 0.00000 0.01409 0.01390 -0.60758 D68 -1.43337 -0.00031 0.00000 -0.04267 -0.04300 -1.47637 D69 0.02573 -0.00025 0.00000 -0.03464 -0.03471 -0.00898 D70 2.72817 0.00003 0.00000 -0.01929 -0.01951 2.70866 Item Value Threshold Converged? Maximum Force 0.004699 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.106260 0.001800 NO RMS Displacement 0.020139 0.001200 NO Predicted change in Energy=-3.976323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517799 1.153517 0.839522 2 6 0 -0.281398 0.875713 0.286710 3 1 0 -2.051325 0.377669 1.409650 4 1 0 -2.153405 1.938453 0.406674 5 1 0 0.078426 1.451534 -0.578587 6 1 0 0.151317 -0.131202 0.389683 7 6 0 -0.448653 3.305720 2.119428 8 6 0 -1.291203 2.323408 2.603541 9 1 0 -0.824062 4.335046 2.001968 10 1 0 -2.333570 2.568378 2.850813 11 1 0 -0.896430 1.426609 3.104267 12 6 0 0.801079 2.986858 1.584466 13 6 0 1.236922 1.677179 1.510525 14 1 0 1.370815 3.776783 1.068979 15 1 0 2.139387 1.432307 0.934033 16 1 0 0.973906 0.943732 2.292971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382557 0.000000 3 H 1.100743 2.154457 0.000000 4 H 1.098853 2.155973 1.858071 0.000000 5 H 2.155871 1.099901 3.105175 2.487749 0.000000 6 H 2.153789 1.100784 2.480104 3.097662 1.856856 7 C 2.722722 3.048240 3.412598 2.776531 3.315886 8 C 2.128791 2.912599 2.406046 2.391194 3.572392 9 H 3.457554 3.899177 4.185433 3.171084 3.973461 10 H 2.590870 3.694746 2.637388 2.530431 4.338876 11 H 2.364265 2.936049 2.303429 3.019765 3.809775 12 C 3.048488 2.704230 3.869708 3.348929 2.749226 13 C 2.883219 2.108404 3.537156 3.575062 2.399462 14 H 3.908743 3.428989 4.835398 4.029669 3.129142 15 H 3.669014 2.566909 4.347475 4.354579 2.556551 16 H 2.892252 2.367594 3.201985 3.785190 3.050508 6 7 8 9 10 6 H 0.000000 7 C 3.894152 0.000000 8 C 3.606542 1.381736 0.000000 9 H 4.847495 1.101926 2.150999 0.000000 10 H 4.418095 2.152094 1.098946 2.473917 0.000000 11 H 3.300534 2.168288 1.100373 3.111158 1.852902 12 C 3.401764 1.396313 2.419985 2.152442 3.406580 13 C 2.388528 2.421585 2.829083 3.399034 3.916506 14 H 4.149816 2.153092 3.399047 2.449411 4.284582 15 H 2.587141 3.407754 3.917941 4.283505 4.997204 16 H 2.335518 2.762749 2.670333 3.849466 3.726937 11 12 13 14 15 11 H 0.000000 12 C 2.761469 0.000000 13 C 2.674695 1.382276 0.000000 14 H 3.847872 1.101956 2.149704 0.000000 15 H 3.731774 2.151920 1.098521 2.470927 0.000000 16 H 2.095121 2.169381 1.104239 3.111571 1.855738 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414107 -0.779238 -0.238653 2 6 0 1.493745 0.600747 -0.266267 3 1 0 1.919730 -1.342645 0.560441 4 1 0 1.229689 -1.341218 -1.164745 5 1 0 1.355524 1.142873 -1.213250 6 1 0 2.090510 1.130623 0.491907 7 6 0 -1.302933 -0.611572 -0.291495 8 6 0 -0.485034 -1.393983 0.501012 9 1 0 -1.929578 -1.087354 -1.062979 10 1 0 -0.449488 -2.481410 0.346350 11 1 0 -0.164613 -1.058862 1.498932 12 6 0 -1.204430 0.781199 -0.278332 13 6 0 -0.279326 1.427549 0.519854 14 1 0 -1.761293 1.356117 -1.035749 15 1 0 -0.099973 2.503375 0.388785 16 1 0 -0.007282 1.030292 1.513595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3816382 3.8550970 2.4516780 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1911651141 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111715543853 A.U. after 14 cycles Convg = 0.3074D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000957613 0.000351228 0.000720458 2 6 0.000826535 -0.000272753 -0.000029344 3 1 0.000156190 0.000356476 -0.000257847 4 1 -0.000172530 0.000253008 -0.000413411 5 1 -0.000400475 -0.000047978 -0.000147892 6 1 0.000224132 0.000292310 0.000388372 7 6 -0.000584757 -0.000080836 0.000432431 8 6 -0.000123406 -0.000454727 -0.000273994 9 1 0.000094624 -0.000020506 -0.000179389 10 1 0.000034396 -0.000263998 -0.000128376 11 1 0.000129410 -0.000002510 0.000251460 12 6 0.001046372 0.000497969 -0.000284263 13 6 -0.000696230 -0.001827840 0.001729128 14 1 -0.000341536 0.000184185 -0.000085104 15 1 0.000183240 -0.000249307 -0.000088611 16 1 0.000581648 0.001285279 -0.001633617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001827840 RMS 0.000603336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001715086 RMS 0.000195870 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04795 0.00007 0.00364 0.00440 0.00633 Eigenvalues --- 0.00843 0.00923 0.01017 0.01048 0.01111 Eigenvalues --- 0.01243 0.01322 0.01370 0.01663 0.01713 Eigenvalues --- 0.01875 0.02024 0.02152 0.02322 0.02484 Eigenvalues --- 0.02789 0.03347 0.03663 0.04560 0.05333 Eigenvalues --- 0.06169 0.06986 0.08358 0.19318 0.22861 Eigenvalues --- 0.25734 0.27223 0.29057 0.32841 0.35152 Eigenvalues --- 0.35507 0.36076 0.38281 0.52326 0.53896 Eigenvalues --- 0.58541 0.63229 Eigenvectors required to have negative eigenvalues: R12 R5 R8 R14 D67 1 0.40469 0.30042 0.23656 0.22470 0.22176 R11 D70 A58 D55 A25 1 0.18399 0.17671 -0.16548 -0.16274 -0.14707 RFO step: Lambda0=2.862751995D-06 Lambda=-4.16375781D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.757 Iteration 1 RMS(Cart)= 0.04573245 RMS(Int)= 0.00235685 Iteration 2 RMS(Cart)= 0.00178098 RMS(Int)= 0.00123470 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00123469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61265 0.00051 0.00000 0.00203 0.00408 2.61674 R2 2.08010 -0.00029 0.00000 -0.00368 -0.00332 2.07679 R3 2.07653 0.00024 0.00000 0.00131 0.00177 2.07830 R4 5.14520 -0.00012 0.00000 -0.06845 -0.07044 5.07476 R5 4.02283 -0.00019 0.00000 -0.03486 -0.03723 3.98560 R6 4.46781 0.00007 0.00000 0.03709 0.03616 4.50397 R7 5.76081 0.00026 0.00000 -0.02954 -0.03101 5.72979 R8 5.44849 0.00019 0.00000 0.04825 0.04540 5.49389 R9 2.07851 -0.00026 0.00000 -0.00036 0.00068 2.07919 R10 2.08018 -0.00014 0.00000 -0.00197 -0.00197 2.07821 R11 5.11025 -0.00003 0.00000 0.03803 0.03622 5.14647 R12 3.98431 -0.00020 0.00000 0.02605 0.02596 4.01026 R13 4.47410 -0.00047 0.00000 -0.02201 -0.02113 4.45298 R14 4.54677 -0.00033 0.00000 -0.05540 -0.05412 4.49265 R15 5.24688 0.00003 0.00000 -0.12423 -0.12258 5.12431 R16 4.51870 0.00009 0.00000 0.02539 0.02666 4.54536 R17 4.53433 0.00021 0.00000 -0.03118 -0.02933 4.50500 R18 2.61110 0.00007 0.00000 0.00294 0.00393 2.61503 R19 2.08234 -0.00003 0.00000 -0.00035 -0.00035 2.08199 R20 2.63865 0.00050 0.00000 0.00581 0.00679 2.64544 R21 2.07671 -0.00012 0.00000 -0.00044 -0.00044 2.07626 R22 2.07940 0.00004 0.00000 0.00323 0.00445 2.08385 R23 2.61212 0.00059 0.00000 0.00182 0.00420 2.61632 R24 2.08239 0.00000 0.00000 -0.00067 -0.00067 2.08173 R25 2.07590 0.00025 0.00000 0.00237 0.00237 2.07827 R26 2.08671 -0.00172 0.00000 -0.03248 -0.03139 2.05532 A1 2.09316 0.00000 0.00000 -0.00412 -0.00354 2.08963 A2 2.09822 -0.00003 0.00000 -0.00041 -0.00131 2.09691 A3 1.56643 -0.00003 0.00000 0.02981 0.02785 1.59427 A4 1.92471 -0.00003 0.00000 -0.00763 -0.01218 1.91253 A5 1.74284 -0.00006 0.00000 -0.05686 -0.05866 1.68418 A6 2.01213 0.00001 0.00000 0.00068 0.00143 2.01356 A7 2.09902 0.00002 0.00000 0.00688 0.00564 2.10466 A8 1.27934 0.00001 0.00000 0.03152 0.03381 1.31316 A9 2.29964 0.00004 0.00000 0.05461 0.05316 2.35280 A10 2.06073 -0.00011 0.00000 0.07471 0.07397 2.13470 A11 2.03402 0.00010 0.00000 0.04127 0.04025 2.07427 A12 1.67766 0.00006 0.00000 -0.06141 -0.06114 1.61651 A13 2.11132 0.00016 0.00000 -0.06855 -0.06839 2.04293 A14 0.87003 0.00002 0.00000 0.00672 0.00740 0.87743 A15 0.89163 0.00012 0.00000 0.00124 0.00178 0.89341 A16 0.90973 0.00009 0.00000 0.00822 0.00900 0.91873 A17 1.16542 0.00006 0.00000 -0.00515 -0.00448 1.16095 A18 1.04320 0.00004 0.00000 0.00226 0.00332 1.04651 A19 1.05295 -0.00004 0.00000 -0.01310 -0.01212 1.04082 A20 2.09662 -0.00012 0.00000 -0.00372 -0.00262 2.09400 A21 2.09202 0.00004 0.00000 0.00713 0.00678 2.09880 A22 1.70072 0.00015 0.00000 0.06174 0.06009 1.76081 A23 2.00851 0.00008 0.00000 -0.00110 -0.00144 2.00707 A24 1.40796 0.00004 0.00000 0.02206 0.02306 1.43102 A25 2.06934 -0.00008 0.00000 -0.04482 -0.04616 2.02318 A26 2.10815 -0.00011 0.00000 0.00147 -0.00005 2.10810 A27 1.58113 -0.00027 0.00000 0.01008 0.01027 1.59140 A28 1.30631 -0.00003 0.00000 -0.02706 -0.02523 1.28108 A29 0.87458 -0.00013 0.00000 -0.00771 -0.00663 0.86795 A30 2.15855 -0.00005 0.00000 -0.03065 -0.03086 2.12769 A31 1.75693 -0.00010 0.00000 -0.03795 -0.03716 1.71977 A32 1.77291 0.00007 0.00000 -0.01529 -0.01733 1.75558 A33 2.08713 0.00006 0.00000 0.00644 0.00661 2.09374 A34 2.11490 0.00002 0.00000 0.00024 0.00006 2.11496 A35 2.06849 -0.00009 0.00000 -0.00796 -0.00814 2.06034 A36 1.78032 -0.00012 0.00000 -0.00885 -0.00915 1.77117 A37 0.79542 0.00002 0.00000 0.00261 0.00256 0.79799 A38 2.20645 -0.00003 0.00000 -0.00580 -0.00950 2.19695 A39 1.56306 -0.00012 0.00000 -0.05369 -0.05306 1.51000 A40 1.24513 0.00015 0.00000 0.07080 0.07225 1.31739 A41 1.47123 -0.00013 0.00000 0.03103 0.03232 1.50356 A42 2.00009 0.00017 0.00000 0.04664 0.04400 2.04408 A43 2.09294 0.00005 0.00000 0.00518 0.00544 2.09839 A44 2.11773 -0.00005 0.00000 -0.00351 -0.00284 2.11489 A45 2.00377 0.00000 0.00000 -0.00383 -0.00478 1.99899 A46 2.36040 -0.00006 0.00000 -0.03528 -0.03579 2.32461 A47 1.57467 -0.00006 0.00000 -0.01154 -0.01344 1.56123 A48 2.14372 -0.00005 0.00000 0.01041 0.01088 2.15460 A49 2.11656 -0.00026 0.00000 -0.00246 -0.00346 2.11309 A50 2.06948 0.00001 0.00000 -0.00721 -0.00726 2.06222 A51 2.08420 0.00024 0.00000 0.00794 0.00879 2.09299 A52 0.82167 -0.00001 0.00000 -0.00550 -0.00445 0.81722 A53 2.24247 -0.00003 0.00000 -0.00617 -0.00741 2.23506 A54 1.38645 0.00018 0.00000 0.03642 0.03638 1.42283 A55 1.77446 -0.00011 0.00000 0.00341 0.00455 1.77900 A56 1.55423 -0.00021 0.00000 0.04625 0.04573 1.59996 A57 1.48948 0.00002 0.00000 -0.03547 -0.03355 1.45593 A58 2.02581 0.00018 0.00000 -0.02182 -0.02459 2.00122 A59 2.09244 -0.00006 0.00000 -0.00479 -0.00557 2.08687 A60 2.11335 0.00018 0.00000 0.00611 0.00717 2.12051 A61 2.00366 -0.00013 0.00000 0.00097 0.00098 2.00464 D1 2.72220 -0.00009 0.00000 -0.08330 -0.08186 2.64035 D2 0.03546 -0.00011 0.00000 -0.08880 -0.08835 -0.05289 D3 -1.30431 -0.00015 0.00000 -0.09211 -0.09285 -1.39715 D4 0.01835 -0.00006 0.00000 -0.07343 -0.07344 -0.05509 D5 -2.66839 -0.00007 0.00000 -0.07893 -0.07993 -2.74833 D6 2.27502 -0.00012 0.00000 -0.08224 -0.08443 2.19060 D7 -1.37263 -0.00009 0.00000 -0.05559 -0.05648 -1.42911 D8 2.22381 -0.00011 0.00000 -0.06109 -0.06297 2.16084 D9 0.88404 -0.00015 0.00000 -0.06440 -0.06747 0.81658 D10 -1.76356 -0.00013 0.00000 -0.10613 -0.10503 -1.86859 D11 1.83288 -0.00015 0.00000 -0.11162 -0.11153 1.72136 D12 0.49312 -0.00019 0.00000 -0.11494 -0.11602 0.37710 D13 -2.22894 -0.00012 0.00000 -0.07836 -0.07548 -2.30442 D14 1.36750 -0.00013 0.00000 -0.08385 -0.08197 1.28553 D15 0.02773 -0.00018 0.00000 -0.08717 -0.08646 -0.05873 D16 2.14522 -0.00005 0.00000 0.07475 0.07479 2.22001 D17 -1.95442 -0.00007 0.00000 0.09366 0.09317 -1.86125 D18 -2.33749 -0.00011 0.00000 -0.02773 -0.02691 -2.36440 D19 2.52679 0.00005 0.00000 -0.00285 -0.00280 2.52399 D20 3.02166 0.00006 0.00000 0.11853 0.11727 3.13893 D21 2.59644 0.00005 0.00000 0.00486 0.00500 2.60144 D22 3.05403 0.00018 0.00000 0.01608 0.01621 3.07024 D23 -3.13629 0.00004 0.00000 0.11508 0.11647 -3.01983 D24 -0.82902 0.00017 0.00000 0.08833 0.08747 -0.74154 D25 -2.31042 0.00010 0.00000 -0.00026 -0.00165 -2.31207 D26 -2.87513 0.00010 0.00000 0.00354 0.00248 -2.87266 D27 2.38784 -0.00002 0.00000 -0.06539 -0.06564 2.32220 D28 1.89505 -0.00013 0.00000 0.06249 0.06256 1.95761 D29 -0.08387 -0.00009 0.00000 0.03349 0.03384 -0.05002 D30 -1.23884 0.00012 0.00000 -0.04836 -0.04933 -1.28816 D31 -1.73163 0.00001 0.00000 0.07952 0.07887 -1.65275 D32 2.57265 0.00004 0.00000 0.05052 0.05015 2.62280 D33 -2.01613 0.00012 0.00000 -0.10653 -0.10689 -2.12302 D34 -2.50892 0.00001 0.00000 0.02134 0.02131 -2.48761 D35 1.79536 0.00004 0.00000 -0.00766 -0.00741 1.78794 D36 -2.54313 0.00007 0.00000 -0.12595 -0.12654 -2.66967 D37 -3.03592 -0.00004 0.00000 0.00192 0.00167 -3.03426 D38 1.26835 -0.00001 0.00000 -0.02708 -0.02706 1.24129 D39 -3.07044 0.00009 0.00000 -0.12294 -0.12343 3.08931 D40 2.71995 -0.00002 0.00000 0.00493 0.00477 2.72472 D41 0.74104 0.00001 0.00000 -0.02407 -0.02395 0.71709 D42 2.07334 -0.00010 0.00000 0.08960 0.08860 2.16194 D43 -0.10598 -0.00004 0.00000 0.10315 0.10364 -0.00234 D44 -2.22520 0.00000 0.00000 0.10120 0.10039 -2.12481 D45 1.87867 0.00007 0.00000 0.11475 0.11543 1.99409 D46 -1.76200 -0.00016 0.00000 -0.01518 -0.01624 -1.77824 D47 2.34187 -0.00010 0.00000 -0.00163 -0.00121 2.34066 D48 1.05871 -0.00010 0.00000 0.09779 0.09825 1.15696 D49 -1.04571 0.00010 0.00000 0.09003 0.09012 -0.95559 D50 2.01667 -0.00014 0.00000 -0.10463 -0.10494 1.91173 D51 0.01963 0.00002 0.00000 -0.02004 -0.01991 -0.00028 D52 -2.71197 0.00002 0.00000 -0.01304 -0.01267 -2.72464 D53 -0.95200 -0.00008 0.00000 -0.09520 -0.09444 -1.04644 D54 -2.94904 0.00008 0.00000 -0.01061 -0.00941 -2.95845 D55 0.60255 0.00007 0.00000 -0.00361 -0.00217 0.60038 D56 -0.32924 -0.00007 0.00000 -0.07226 -0.07121 -0.40044 D57 -1.05887 -0.00015 0.00000 -0.06005 -0.05882 -1.11769 D58 1.90951 -0.00017 0.00000 -0.07074 -0.07030 1.83921 D59 0.73803 0.00000 0.00000 -0.02129 -0.02180 0.71623 D60 0.00840 -0.00008 0.00000 -0.00908 -0.00942 -0.00102 D61 2.97678 -0.00010 0.00000 -0.01976 -0.02089 2.95588 D62 -2.23244 0.00004 0.00000 -0.01334 -0.01290 -2.24534 D63 -2.96207 -0.00004 0.00000 -0.00113 -0.00052 -2.96259 D64 0.00631 -0.00006 0.00000 -0.01181 -0.01200 -0.00569 D65 1.49057 0.00006 0.00000 0.00093 -0.00210 1.48847 D66 2.95796 -0.00004 0.00000 -0.01290 -0.01423 2.94373 D67 -0.60758 -0.00008 0.00000 -0.00642 -0.00695 -0.61452 D68 -1.47637 0.00010 0.00000 0.01319 0.01117 -1.46521 D69 -0.00898 0.00000 0.00000 -0.00064 -0.00097 -0.00995 D70 2.70866 -0.00004 0.00000 0.00583 0.00632 2.71498 Item Value Threshold Converged? Maximum Force 0.001715 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.206879 0.001800 NO RMS Displacement 0.045572 0.001200 NO Predicted change in Energy=-2.826210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528323 1.204357 0.818218 2 6 0 -0.288243 0.840820 0.320739 3 1 0 -2.140825 0.462912 1.350078 4 1 0 -2.085609 2.034326 0.359831 5 1 0 0.118275 1.348176 -0.566904 6 1 0 0.105581 -0.170368 0.499158 7 6 0 -0.460749 3.289650 2.131024 8 6 0 -1.280993 2.284597 2.612701 9 1 0 -0.853287 4.312691 2.016412 10 1 0 -2.323578 2.502924 2.881992 11 1 0 -0.860574 1.388486 3.098744 12 6 0 0.793068 3.000073 1.579818 13 6 0 1.254659 1.697265 1.499482 14 1 0 1.327606 3.805912 1.052164 15 1 0 2.149193 1.474448 0.899760 16 1 0 1.027807 0.965436 2.271425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384717 0.000000 3 H 1.098988 2.152769 0.000000 4 H 1.099789 2.157895 1.858219 0.000000 5 H 2.156509 1.100262 3.092255 2.487317 0.000000 6 H 2.159006 1.099741 2.484240 3.111495 1.855431 7 C 2.685446 3.050189 3.379790 2.711666 3.373931 8 C 2.109090 2.884984 2.377407 2.405300 3.597878 9 H 3.398983 3.904929 4.113703 3.074708 4.050408 10 H 2.564736 3.669495 2.557696 2.576336 4.380750 11 H 2.383399 2.888738 2.356600 3.069115 3.794304 12 C 3.032076 2.723396 3.885575 3.272280 2.791510 13 C 2.907244 2.122140 3.615973 3.545392 2.383943 14 H 3.870290 3.455100 4.826429 3.907414 3.181875 15 H 3.688322 2.584152 4.430604 4.305641 2.508322 16 H 2.950032 2.356415 3.337909 3.806583 3.004971 6 7 8 9 10 6 H 0.000000 7 C 3.867226 0.000000 8 C 3.523706 1.383815 0.000000 9 H 4.829006 1.101742 2.156770 0.000000 10 H 4.327262 2.157086 1.098712 2.487216 0.000000 11 H 3.181403 2.170430 1.102727 3.118088 1.851846 12 C 3.419380 1.399907 2.424970 2.150364 3.414131 13 C 2.410204 2.424285 2.830856 3.398691 3.919719 14 H 4.196422 2.151437 3.399185 2.437805 4.286863 15 H 2.653724 3.409219 3.918761 4.279886 4.999269 16 H 2.298147 2.763599 2.680897 3.848072 3.737438 11 12 13 14 15 11 H 0.000000 12 C 2.763852 0.000000 13 C 2.669681 1.384496 0.000000 14 H 3.849749 1.101602 2.156804 0.000000 15 H 3.728488 2.151532 1.099775 2.476683 0.000000 16 H 2.104616 2.161751 1.087627 3.105604 1.843385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454216 -0.660599 -0.285710 2 6 0 1.447609 0.722605 -0.221334 3 1 0 2.032367 -1.237601 0.449535 4 1 0 1.266792 -1.169869 -1.242294 5 1 0 1.306229 1.314936 -1.137703 6 1 0 1.977004 1.242007 0.590696 7 6 0 -1.230132 -0.736923 -0.277378 8 6 0 -0.336935 -1.414855 0.533517 9 1 0 -1.799547 -1.283443 -1.046089 10 1 0 -0.193186 -2.497544 0.413982 11 1 0 -0.053806 -1.021985 1.524223 12 6 0 -1.274091 0.662169 -0.296054 13 6 0 -0.425236 1.414400 0.497937 14 1 0 -1.871021 1.153063 -1.081054 15 1 0 -0.345948 2.498722 0.332209 16 1 0 -0.131470 1.080929 1.490626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3656176 3.8714335 2.4598490 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2270646660 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111949138816 A.U. after 14 cycles Convg = 0.7702D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001606630 -0.000354545 0.001396720 2 6 0.000652686 0.002127486 -0.001009759 3 1 -0.000692872 -0.000486512 0.000711132 4 1 -0.000009028 -0.000628749 -0.000693892 5 1 -0.000300149 0.000093329 0.000148757 6 1 -0.000515038 -0.000182383 0.000231503 7 6 0.003247314 -0.001047635 -0.000666421 8 6 0.001246383 -0.000434751 -0.001236359 9 1 -0.000457350 -0.000233889 0.000521899 10 1 0.000039316 0.000518546 -0.000035545 11 1 -0.000384163 0.000951335 -0.000880490 12 6 -0.003707001 -0.001449187 0.001044480 13 6 0.000781319 0.007236799 -0.006302519 14 1 0.000452748 -0.000352173 0.000169482 15 1 -0.000248415 -0.000156187 0.000012990 16 1 -0.001712382 -0.005601484 0.006588022 ------------------------------------------------------------------- Cartesian Forces: Max 0.007236799 RMS 0.002135937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006548754 RMS 0.000706102 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04637 0.00059 0.00197 0.00379 0.00664 Eigenvalues --- 0.00888 0.00922 0.01006 0.01048 0.01114 Eigenvalues --- 0.01309 0.01348 0.01376 0.01660 0.01775 Eigenvalues --- 0.01912 0.02001 0.02126 0.02338 0.02479 Eigenvalues --- 0.02777 0.03354 0.03750 0.04708 0.05338 Eigenvalues --- 0.06357 0.06974 0.08351 0.20974 0.22866 Eigenvalues --- 0.25974 0.27367 0.29139 0.32864 0.35156 Eigenvalues --- 0.35506 0.36080 0.38338 0.52437 0.53861 Eigenvalues --- 0.58611 0.63328 Eigenvectors required to have negative eigenvalues: R12 R5 R8 D67 R14 1 0.40512 0.30174 0.23495 0.23179 0.22208 D70 R11 A58 D55 D1 1 0.17771 0.17759 -0.16477 -0.16197 0.13880 RFO step: Lambda0=2.021356424D-05 Lambda=-5.56848935D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01950293 RMS(Int)= 0.00042481 Iteration 2 RMS(Cart)= 0.00032900 RMS(Int)= 0.00024791 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00024791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61674 -0.00071 0.00000 -0.00519 -0.00480 2.61194 R2 2.07679 0.00071 0.00000 0.00275 0.00282 2.07960 R3 2.07830 -0.00019 0.00000 0.00035 0.00040 2.07870 R4 5.07476 -0.00016 0.00000 0.02534 0.02506 5.09981 R5 3.98560 -0.00052 0.00000 0.01964 0.01933 4.00494 R6 4.50397 -0.00076 0.00000 -0.00979 -0.00988 4.49409 R7 5.72979 -0.00080 0.00000 0.00929 0.00902 5.73882 R8 5.49389 -0.00070 0.00000 -0.00783 -0.00853 5.48536 R9 2.07919 0.00034 0.00000 -0.00268 -0.00246 2.07673 R10 2.07821 0.00002 0.00000 0.00076 0.00076 2.07897 R11 5.14647 -0.00042 0.00000 -0.02586 -0.02627 5.12020 R12 4.01026 -0.00012 0.00000 -0.00058 -0.00066 4.00961 R13 4.45298 0.00170 0.00000 0.03819 0.03845 4.49143 R14 4.49265 0.00044 0.00000 0.01810 0.01820 4.51085 R15 5.12431 0.00043 0.00000 0.03946 0.03977 5.16407 R16 4.54536 -0.00016 0.00000 -0.00768 -0.00746 4.53790 R17 4.50500 -0.00059 0.00000 0.02165 0.02198 4.52698 R18 2.61503 -0.00087 0.00000 -0.00508 -0.00492 2.61012 R19 2.08199 -0.00011 0.00000 0.00028 0.00028 2.08227 R20 2.64544 -0.00290 0.00000 -0.00675 -0.00653 2.63891 R21 2.07626 0.00006 0.00000 0.00023 0.00023 2.07649 R22 2.08385 -0.00075 0.00000 -0.00421 -0.00405 2.07980 R23 2.61632 -0.00190 0.00000 -0.00669 -0.00618 2.61014 R24 2.08173 -0.00012 0.00000 0.00064 0.00064 2.08236 R25 2.07827 -0.00018 0.00000 -0.00234 -0.00234 2.07593 R26 2.05532 0.00655 0.00000 0.03132 0.03170 2.08702 A1 2.08963 0.00007 0.00000 0.01187 0.01210 2.10173 A2 2.09691 -0.00015 0.00000 -0.00778 -0.00793 2.08899 A3 1.59427 -0.00038 0.00000 -0.01393 -0.01437 1.57990 A4 1.91253 -0.00045 0.00000 0.00469 0.00377 1.91630 A5 1.68418 -0.00022 0.00000 0.02408 0.02364 1.70782 A6 2.01356 0.00007 0.00000 -0.00016 -0.00015 2.01341 A7 2.10466 0.00010 0.00000 -0.00561 -0.00577 2.09889 A8 1.31316 0.00024 0.00000 -0.01484 -0.01462 1.29854 A9 2.35280 -0.00011 0.00000 -0.02227 -0.02239 2.33040 A10 2.13470 0.00037 0.00000 -0.02870 -0.02882 2.10588 A11 2.07427 0.00011 0.00000 -0.01642 -0.01645 2.05782 A12 1.61651 -0.00005 0.00000 0.02022 0.02030 1.63681 A13 2.04293 -0.00045 0.00000 0.02289 0.02299 2.06591 A14 0.87743 -0.00024 0.00000 -0.00451 -0.00440 0.87304 A15 0.89341 -0.00065 0.00000 -0.00256 -0.00242 0.89099 A16 0.91873 -0.00060 0.00000 -0.00466 -0.00452 0.91421 A17 1.16095 -0.00053 0.00000 -0.00119 -0.00106 1.15988 A18 1.04651 -0.00039 0.00000 -0.00368 -0.00351 1.04301 A19 1.04082 -0.00014 0.00000 0.00090 0.00102 1.04184 A20 2.09400 -0.00016 0.00000 0.00178 0.00209 2.09609 A21 2.09880 -0.00016 0.00000 -0.00531 -0.00548 2.09332 A22 1.76081 -0.00050 0.00000 -0.02726 -0.02768 1.73313 A23 2.00707 0.00028 0.00000 0.00409 0.00403 2.01110 A24 1.43102 0.00007 0.00000 -0.01196 -0.01175 1.41927 A25 2.02318 0.00105 0.00000 0.02312 0.02279 2.04597 A26 2.10810 0.00003 0.00000 -0.00431 -0.00463 2.10347 A27 1.59140 0.00053 0.00000 -0.01081 -0.01081 1.58060 A28 1.28108 -0.00047 0.00000 0.00410 0.00457 1.28565 A29 0.86795 0.00067 0.00000 0.00419 0.00435 0.87230 A30 2.12769 -0.00009 0.00000 0.00160 0.00158 2.12927 A31 1.71977 -0.00002 0.00000 0.00291 0.00307 1.72284 A32 1.75558 0.00018 0.00000 0.00738 0.00708 1.76266 A33 2.09374 -0.00027 0.00000 -0.00497 -0.00495 2.08879 A34 2.11496 0.00022 0.00000 0.00057 0.00053 2.11548 A35 2.06034 0.00005 0.00000 0.00367 0.00366 2.06400 A36 1.77117 -0.00001 0.00000 0.00421 0.00418 1.77535 A37 0.79799 0.00010 0.00000 -0.00031 -0.00033 0.79766 A38 2.19695 0.00053 0.00000 0.00366 0.00319 2.20014 A39 1.51000 -0.00003 0.00000 0.01829 0.01839 1.52839 A40 1.31739 -0.00013 0.00000 -0.02630 -0.02619 1.29120 A41 1.50356 -0.00002 0.00000 -0.01019 -0.01005 1.49351 A42 2.04408 -0.00001 0.00000 -0.01511 -0.01543 2.02865 A43 2.09839 -0.00011 0.00000 0.00012 0.00014 2.09853 A44 2.11489 0.00004 0.00000 -0.00059 -0.00048 2.11441 A45 1.99899 -0.00010 0.00000 0.00171 0.00157 2.00056 A46 2.32461 0.00013 0.00000 0.00323 0.00312 2.32773 A47 1.56123 0.00013 0.00000 0.00595 0.00559 1.56682 A48 2.15460 0.00008 0.00000 -0.01691 -0.01687 2.13773 A49 2.11309 0.00052 0.00000 0.00356 0.00332 2.11641 A50 2.06222 0.00012 0.00000 0.00231 0.00238 2.06460 A51 2.09299 -0.00064 0.00000 -0.00600 -0.00586 2.08713 A52 0.81722 -0.00001 0.00000 -0.00094 -0.00068 0.81654 A53 2.23506 -0.00008 0.00000 -0.00387 -0.00431 2.23075 A54 1.42283 -0.00039 0.00000 -0.01247 -0.01248 1.41036 A55 1.77900 0.00001 0.00000 -0.00929 -0.00900 1.77001 A56 1.59996 0.00060 0.00000 -0.02858 -0.02863 1.57134 A57 1.45593 -0.00008 0.00000 0.01122 0.01180 1.46772 A58 2.00122 -0.00040 0.00000 0.01749 0.01677 2.01799 A59 2.08687 0.00042 0.00000 0.01226 0.01219 2.09906 A60 2.12051 -0.00059 0.00000 -0.00544 -0.00519 2.11533 A61 2.00464 0.00017 0.00000 -0.00465 -0.00474 1.99990 D1 2.64035 0.00003 0.00000 0.03780 0.03813 2.67848 D2 -0.05289 0.00005 0.00000 0.03535 0.03549 -0.01740 D3 -1.39715 0.00089 0.00000 0.04604 0.04578 -1.35138 D4 -0.05509 0.00005 0.00000 0.02786 0.02782 -0.02727 D5 -2.74833 0.00007 0.00000 0.02542 0.02517 -2.72315 D6 2.19060 0.00090 0.00000 0.03610 0.03546 2.22606 D7 -1.42911 -0.00010 0.00000 0.02608 0.02588 -1.40323 D8 2.16084 -0.00008 0.00000 0.02364 0.02324 2.18407 D9 0.81658 0.00076 0.00000 0.03432 0.03352 0.85010 D10 -1.86859 0.00016 0.00000 0.04618 0.04638 -1.82221 D11 1.72136 0.00018 0.00000 0.04374 0.04373 1.76509 D12 0.37710 0.00101 0.00000 0.05442 0.05402 0.43112 D13 -2.30442 0.00018 0.00000 0.03398 0.03450 -2.26992 D14 1.28553 0.00020 0.00000 0.03153 0.03186 1.31738 D15 -0.05873 0.00104 0.00000 0.04222 0.04214 -0.01659 D16 2.22001 0.00036 0.00000 -0.03833 -0.03837 2.18165 D17 -1.86125 0.00020 0.00000 -0.03652 -0.03654 -1.89779 D18 -2.36440 0.00041 0.00000 0.00505 0.00512 -2.35928 D19 2.52399 0.00000 0.00000 -0.00108 -0.00104 2.52295 D20 3.13893 -0.00025 0.00000 -0.04907 -0.04932 3.08960 D21 2.60144 -0.00028 0.00000 0.00040 0.00042 2.60186 D22 3.07024 -0.00056 0.00000 -0.00330 -0.00318 3.06706 D23 -3.01983 0.00005 0.00000 -0.04215 -0.04189 -3.06171 D24 -0.74154 0.00001 0.00000 -0.03546 -0.03553 -0.77707 D25 -2.31207 -0.00028 0.00000 -0.00231 -0.00248 -2.31455 D26 -2.87266 -0.00027 0.00000 -0.00373 -0.00384 -2.87650 D27 2.32220 0.00012 0.00000 0.04059 0.04040 2.36260 D28 1.95761 0.00014 0.00000 -0.02760 -0.02767 1.92994 D29 -0.05002 0.00025 0.00000 -0.01094 -0.01099 -0.06102 D30 -1.28816 0.00009 0.00000 0.02701 0.02686 -1.26130 D31 -1.65275 0.00011 0.00000 -0.04118 -0.04121 -1.69396 D32 2.62280 0.00022 0.00000 -0.02452 -0.02453 2.59827 D33 -2.12302 -0.00028 0.00000 0.05083 0.05082 -2.07220 D34 -2.48761 -0.00025 0.00000 -0.01736 -0.01725 -2.50486 D35 1.78794 -0.00015 0.00000 -0.00070 -0.00058 1.78737 D36 -2.66967 -0.00011 0.00000 0.05741 0.05733 -2.61234 D37 -3.03426 -0.00008 0.00000 -0.01078 -0.01073 -3.04499 D38 1.24129 0.00002 0.00000 0.00589 0.00594 1.24723 D39 3.08931 -0.00019 0.00000 0.05666 0.05662 -3.13725 D40 2.72472 -0.00017 0.00000 -0.01153 -0.01145 2.71328 D41 0.71709 -0.00006 0.00000 0.00513 0.00523 0.72232 D42 2.16194 -0.00005 0.00000 -0.03870 -0.03889 2.12306 D43 -0.00234 -0.00034 0.00000 -0.03901 -0.03901 -0.04135 D44 -2.12481 0.00032 0.00000 -0.04148 -0.04154 -2.16635 D45 1.99409 0.00004 0.00000 -0.04178 -0.04166 1.95244 D46 -1.77824 0.00091 0.00000 0.01122 0.01097 -1.76727 D47 2.34066 0.00062 0.00000 0.01092 0.01085 2.35151 D48 1.15696 0.00023 0.00000 -0.04786 -0.04796 1.10900 D49 -0.95559 0.00013 0.00000 -0.03312 -0.03311 -0.98869 D50 1.91173 0.00010 0.00000 0.02709 0.02712 1.93885 D51 -0.00028 -0.00022 0.00000 -0.00390 -0.00389 -0.00417 D52 -2.72464 0.00029 0.00000 -0.00777 -0.00772 -2.73237 D53 -1.04644 0.00009 0.00000 0.03145 0.03162 -1.01481 D54 -2.95845 -0.00023 0.00000 0.00045 0.00061 -2.95783 D55 0.60038 0.00029 0.00000 -0.00341 -0.00322 0.59716 D56 -0.40044 -0.00006 0.00000 0.02903 0.02925 -0.37119 D57 -1.11769 0.00023 0.00000 0.01509 0.01531 -1.10238 D58 1.83921 0.00017 0.00000 0.01360 0.01365 1.85286 D59 0.71623 -0.00019 0.00000 0.01471 0.01468 0.73090 D60 -0.00102 0.00010 0.00000 0.00076 0.00073 -0.00029 D61 2.95588 0.00004 0.00000 -0.00073 -0.00093 2.95495 D62 -2.24534 -0.00016 0.00000 0.01986 0.01999 -2.22535 D63 -2.96259 0.00013 0.00000 0.00591 0.00605 -2.95654 D64 -0.00569 0.00007 0.00000 0.00442 0.00439 -0.00130 D65 1.48847 -0.00027 0.00000 0.00576 0.00526 1.49373 D66 2.94373 -0.00004 0.00000 0.00199 0.00170 2.94543 D67 -0.61452 0.00001 0.00000 0.00708 0.00706 -0.60746 D68 -1.46521 -0.00029 0.00000 0.00639 0.00607 -1.45914 D69 -0.00995 -0.00006 0.00000 0.00262 0.00251 -0.00744 D70 2.71498 -0.00001 0.00000 0.00770 0.00787 2.72285 Item Value Threshold Converged? Maximum Force 0.006549 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.101432 0.001800 NO RMS Displacement 0.019545 0.001200 NO Predicted change in Energy=-2.887647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524415 1.183325 0.825393 2 6 0 -0.285832 0.861508 0.303127 3 1 0 -2.109546 0.431203 1.375837 4 1 0 -2.109621 1.999464 0.376563 5 1 0 0.100360 1.401851 -0.572429 6 1 0 0.127189 -0.147347 0.451239 7 6 0 -0.455512 3.292885 2.125475 8 6 0 -1.282572 2.298921 2.611025 9 1 0 -0.846740 4.315327 2.000116 10 1 0 -2.324710 2.526150 2.875125 11 1 0 -0.870004 1.403980 3.101078 12 6 0 0.794910 2.992111 1.581360 13 6 0 1.250755 1.690286 1.508959 14 1 0 1.337919 3.789099 1.048236 15 1 0 2.144849 1.448745 0.918167 16 1 0 1.006977 0.954198 2.295374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382178 0.000000 3 H 1.100479 2.159121 0.000000 4 H 1.099998 2.150940 1.859567 0.000000 5 H 2.154427 1.098960 3.101868 2.478254 0.000000 6 H 2.153712 1.100141 2.488491 3.101240 1.857049 7 C 2.698705 3.043244 3.389249 2.732710 3.341210 8 C 2.119321 2.895866 2.387037 2.401354 3.584915 9 H 3.413012 3.888863 4.131685 3.097420 4.000416 10 H 2.577800 3.680113 2.585143 2.562513 4.362412 11 H 2.378169 2.909307 2.336497 3.051923 3.799509 12 C 3.036851 2.709494 3.877674 3.297451 2.765888 13 C 2.902730 2.121793 3.590910 3.559499 2.395575 14 H 3.877199 3.429657 4.823671 3.942013 3.139595 15 H 3.680021 2.575137 4.398265 4.324019 2.530615 16 H 2.936203 2.376761 3.291168 3.806257 3.040829 6 7 8 9 10 6 H 0.000000 7 C 3.870116 0.000000 8 C 3.554761 1.381214 0.000000 9 H 4.823174 1.101890 2.151523 0.000000 10 H 4.362868 2.154938 1.098833 2.480159 0.000000 11 H 3.228414 2.166002 1.100583 3.112651 1.851078 12 C 3.402825 1.396453 2.420052 2.149714 3.409248 13 C 2.399597 2.420695 2.828910 3.395815 3.917784 14 H 4.161475 2.150132 3.395572 2.440435 4.283388 15 H 2.614667 3.408859 3.916093 4.282232 4.996744 16 H 2.321262 2.763548 2.673939 3.849757 3.729247 11 12 13 14 15 11 H 0.000000 12 C 2.757470 0.000000 13 C 2.667290 1.381226 0.000000 14 H 3.844200 1.101939 2.150553 0.000000 15 H 3.722425 2.155027 1.098536 2.478973 0.000000 16 H 2.091536 2.169765 1.104401 3.114729 1.853653 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449400 -0.692438 -0.262680 2 6 0 1.457776 0.689549 -0.241276 3 1 0 1.998870 -1.264868 0.499856 4 1 0 1.269334 -1.221588 -1.210083 5 1 0 1.310783 1.256018 -1.171448 6 1 0 2.002922 1.223084 0.551483 7 6 0 -1.249188 -0.700284 -0.286509 8 6 0 -0.383572 -1.411318 0.521507 9 1 0 -1.824696 -1.226083 -1.065282 10 1 0 -0.271351 -2.496712 0.392048 11 1 0 -0.093340 -1.035492 1.514384 12 6 0 -1.251228 0.696154 -0.292363 13 6 0 -0.388412 1.417562 0.509451 14 1 0 -1.827086 1.214327 -1.076043 15 1 0 -0.270973 2.499948 0.363055 16 1 0 -0.103111 1.056020 1.513240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3695613 3.8695791 2.4617090 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2462882853 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111712718206 A.U. after 13 cycles Convg = 0.5395D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000355315 0.000352505 -0.000181370 2 6 -0.000386771 -0.001196624 0.000139119 3 1 0.000550297 0.000115262 -0.000154870 4 1 -0.000493438 -0.000421916 -0.000075014 5 1 0.000120183 0.000377808 -0.000299815 6 1 0.000157162 0.000000010 0.000080813 7 6 -0.001436820 0.000811585 0.000472854 8 6 0.000038221 0.000177089 0.000818614 9 1 -0.000041465 0.000137545 0.000414077 10 1 0.000013917 0.000225751 -0.000269364 11 1 -0.000095384 -0.000346718 -0.000153231 12 6 0.001579692 -0.000317058 -0.001288310 13 6 -0.000339544 -0.001793952 0.002180796 14 1 0.000242770 0.000105349 0.000186415 15 1 0.000169461 0.000280969 -0.000011318 16 1 0.000277034 0.001492396 -0.001859396 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180796 RMS 0.000726967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001765448 RMS 0.000238337 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 25 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04744 -0.00038 0.00345 0.00515 0.00763 Eigenvalues --- 0.00820 0.00923 0.00999 0.01091 0.01118 Eigenvalues --- 0.01312 0.01321 0.01394 0.01678 0.01804 Eigenvalues --- 0.01896 0.01993 0.02153 0.02481 0.02494 Eigenvalues --- 0.02817 0.03379 0.03914 0.04793 0.05314 Eigenvalues --- 0.06512 0.07037 0.08377 0.21533 0.22871 Eigenvalues --- 0.25960 0.27404 0.29193 0.32987 0.35156 Eigenvalues --- 0.35511 0.36084 0.38622 0.52470 0.53883 Eigenvalues --- 0.58689 0.63281 Eigenvectors required to have negative eigenvalues: R12 R5 R8 D67 R14 1 0.40114 0.30538 0.23138 0.23060 0.22879 D70 R11 D55 A58 D1 1 0.17994 0.16672 -0.16455 -0.15477 0.14171 RFO step: Lambda0=7.600526989D-06 Lambda=-6.20869529D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.04625373 RMS(Int)= 0.00240487 Iteration 2 RMS(Cart)= 0.00183103 RMS(Int)= 0.00121531 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00121531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61194 0.00021 0.00000 0.00298 0.00476 2.61670 R2 2.07960 -0.00038 0.00000 -0.00272 -0.00255 2.07705 R3 2.07870 0.00000 0.00000 -0.00265 -0.00199 2.07670 R4 5.09981 0.00019 0.00000 0.04834 0.04645 5.14626 R5 4.00494 0.00023 0.00000 0.01137 0.00872 4.01366 R6 4.49409 -0.00004 0.00000 -0.03221 -0.03311 4.46098 R7 5.73882 0.00034 0.00000 0.02763 0.02609 5.76490 R8 5.48536 0.00013 0.00000 -0.05365 -0.05607 5.42929 R9 2.07673 0.00022 0.00000 0.00491 0.00610 2.08283 R10 2.07897 0.00007 0.00000 -0.00060 -0.00060 2.07836 R11 5.12020 0.00013 0.00000 -0.03417 -0.03589 5.08431 R12 4.00961 0.00012 0.00000 -0.03945 -0.03934 3.97027 R13 4.49143 -0.00059 0.00000 -0.02609 -0.02548 4.46595 R14 4.51085 -0.00009 0.00000 0.02328 0.02533 4.53617 R15 5.16407 0.00018 0.00000 0.12478 0.12619 5.29026 R16 4.53790 0.00014 0.00000 -0.03169 -0.03070 4.50720 R17 4.52698 0.00036 0.00000 0.02570 0.02740 4.55438 R18 2.61012 -0.00008 0.00000 0.00216 0.00328 2.61339 R19 2.08227 0.00010 0.00000 -0.00029 -0.00029 2.08198 R20 2.63891 0.00162 0.00000 0.00672 0.00766 2.64657 R21 2.07649 -0.00003 0.00000 -0.00055 -0.00055 2.07594 R22 2.07980 0.00016 0.00000 0.00030 0.00127 2.08107 R23 2.61014 0.00007 0.00000 0.00448 0.00666 2.61680 R24 2.08236 0.00011 0.00000 -0.00021 -0.00021 2.08215 R25 2.07593 0.00008 0.00000 0.00237 0.00237 2.07830 R26 2.08702 -0.00177 0.00000 -0.02837 -0.02784 2.05918 A1 2.10173 -0.00014 0.00000 -0.01525 -0.01546 2.08626 A2 2.08899 0.00018 0.00000 0.01532 0.01452 2.10351 A3 1.57990 0.00022 0.00000 -0.02279 -0.02459 1.55531 A4 1.91630 0.00014 0.00000 0.01586 0.01193 1.92823 A5 1.70782 0.00009 0.00000 0.05639 0.05453 1.76234 A6 2.01341 -0.00006 0.00000 -0.00133 -0.00011 2.01330 A7 2.09889 -0.00011 0.00000 -0.00366 -0.00493 2.09396 A8 1.29854 -0.00012 0.00000 -0.04071 -0.03767 1.26087 A9 2.33040 -0.00005 0.00000 -0.05840 -0.06047 2.26994 A10 2.10588 -0.00021 0.00000 -0.08657 -0.08737 2.01851 A11 2.05782 -0.00001 0.00000 -0.02921 -0.03079 2.02703 A12 1.63681 0.00023 0.00000 0.07792 0.07797 1.71478 A13 2.06591 0.00028 0.00000 0.08693 0.08685 2.15276 A14 0.87304 0.00003 0.00000 -0.00302 -0.00228 0.87076 A15 0.89099 0.00023 0.00000 0.00385 0.00433 0.89532 A16 0.91421 0.00019 0.00000 -0.00468 -0.00394 0.91027 A17 1.15988 0.00011 0.00000 0.00927 0.00995 1.16983 A18 1.04301 0.00012 0.00000 -0.00122 -0.00017 1.04284 A19 1.04184 0.00003 0.00000 0.01340 0.01434 1.05618 A20 2.09609 0.00002 0.00000 -0.01386 -0.01336 2.08273 A21 2.09332 0.00001 0.00000 0.00946 0.00958 2.10290 A22 1.73313 0.00007 0.00000 -0.04838 -0.04912 1.68400 A23 2.01110 0.00001 0.00000 0.00165 0.00141 2.01251 A24 1.41927 -0.00006 0.00000 -0.02634 -0.02546 1.39381 A25 2.04597 -0.00028 0.00000 0.03972 0.03800 2.08397 A26 2.10347 -0.00010 0.00000 0.00021 -0.00153 2.10194 A27 1.58060 -0.00012 0.00000 -0.01257 -0.01188 1.56872 A28 1.28565 0.00012 0.00000 0.02753 0.02901 1.31466 A29 0.87230 -0.00024 0.00000 0.00352 0.00448 0.87678 A30 2.12927 0.00011 0.00000 0.02827 0.02783 2.15711 A31 1.72284 0.00012 0.00000 0.03352 0.03456 1.75741 A32 1.76266 -0.00017 0.00000 0.02631 0.02376 1.78642 A33 2.08879 0.00005 0.00000 -0.00051 -0.00035 2.08844 A34 2.11548 -0.00026 0.00000 -0.00407 -0.00426 2.11122 A35 2.06400 0.00022 0.00000 0.00644 0.00625 2.07025 A36 1.77535 0.00001 0.00000 0.01034 0.00981 1.78516 A37 0.79766 -0.00010 0.00000 -0.00057 -0.00045 0.79721 A38 2.20014 -0.00007 0.00000 0.01039 0.00610 2.20623 A39 1.52839 0.00015 0.00000 0.05753 0.05838 1.58677 A40 1.29120 -0.00015 0.00000 -0.06515 -0.06315 1.22805 A41 1.49351 -0.00009 0.00000 -0.03613 -0.03467 1.45884 A42 2.02865 -0.00020 0.00000 -0.03031 -0.03313 1.99552 A43 2.09853 -0.00025 0.00000 -0.00848 -0.00833 2.09020 A44 2.11441 0.00014 0.00000 0.00124 0.00183 2.11624 A45 2.00056 0.00017 0.00000 0.00468 0.00392 2.00448 A46 2.32773 0.00009 0.00000 0.03497 0.03440 2.36213 A47 1.56682 -0.00003 0.00000 0.00807 0.00618 1.57300 A48 2.13773 0.00007 0.00000 -0.00606 -0.00594 2.13179 A49 2.11641 -0.00019 0.00000 -0.00058 -0.00165 2.11476 A50 2.06460 -0.00001 0.00000 -0.00035 0.00015 2.06474 A51 2.08713 0.00023 0.00000 0.00106 0.00147 2.08860 A52 0.81654 0.00006 0.00000 0.00390 0.00468 0.82122 A53 2.23075 0.00009 0.00000 0.01422 0.01408 2.24483 A54 1.41036 0.00001 0.00000 -0.03252 -0.03241 1.37795 A55 1.77001 0.00005 0.00000 0.00203 0.00271 1.77272 A56 1.57134 -0.00013 0.00000 -0.04763 -0.04799 1.52335 A57 1.46772 0.00003 0.00000 0.03378 0.03500 1.50272 A58 2.01799 0.00007 0.00000 0.02148 0.01917 2.03716 A59 2.09906 -0.00030 0.00000 -0.02106 -0.02167 2.07739 A60 2.11533 0.00024 0.00000 0.00763 0.00839 2.12372 A61 1.99990 0.00003 0.00000 0.00980 0.00985 2.00975 D1 2.67848 0.00010 0.00000 0.08843 0.08952 2.76800 D2 -0.01740 -0.00002 0.00000 0.09502 0.09521 0.07780 D3 -1.35138 -0.00020 0.00000 0.08971 0.08938 -1.26200 D4 -0.02727 0.00018 0.00000 0.09199 0.09228 0.06501 D5 -2.72315 0.00006 0.00000 0.09857 0.09797 -2.62519 D6 2.22606 -0.00011 0.00000 0.09327 0.09214 2.31820 D7 -1.40323 0.00007 0.00000 0.06047 0.05991 -1.34332 D8 2.18407 -0.00005 0.00000 0.06705 0.06560 2.24967 D9 0.85010 -0.00023 0.00000 0.06175 0.05977 0.90987 D10 -1.82221 0.00004 0.00000 0.10150 0.10259 -1.71963 D11 1.76509 -0.00008 0.00000 0.10809 0.10827 1.87336 D12 0.43112 -0.00025 0.00000 0.10279 0.10244 0.53356 D13 -2.26992 0.00000 0.00000 0.07340 0.07574 -2.19418 D14 1.31738 -0.00012 0.00000 0.07999 0.08142 1.39881 D15 -0.01659 -0.00029 0.00000 0.07469 0.07560 0.05901 D16 2.18165 0.00009 0.00000 -0.07495 -0.07431 2.10734 D17 -1.89779 0.00002 0.00000 -0.11208 -0.11265 -2.01044 D18 -2.35928 0.00000 0.00000 0.01881 0.01932 -2.33996 D19 2.52295 0.00015 0.00000 -0.00019 -0.00022 2.52273 D20 3.08960 -0.00008 0.00000 -0.10820 -0.10880 2.98081 D21 2.60186 0.00000 0.00000 -0.00346 -0.00338 2.59848 D22 3.06706 0.00000 0.00000 -0.01322 -0.01319 3.05387 D23 -3.06171 -0.00023 0.00000 -0.12299 -0.12028 3.10119 D24 -0.77707 -0.00008 0.00000 -0.07596 -0.07649 -0.85356 D25 -2.31455 0.00012 0.00000 0.01271 0.01136 -2.30318 D26 -2.87650 0.00010 0.00000 0.00800 0.00677 -2.86973 D27 2.36260 -0.00004 0.00000 0.05769 0.05769 2.42028 D28 1.92994 -0.00003 0.00000 -0.04092 -0.04023 1.88972 D29 -0.06102 -0.00009 0.00000 -0.03055 -0.02965 -0.09067 D30 -1.26130 -0.00005 0.00000 0.05624 0.05487 -1.20644 D31 -1.69396 -0.00004 0.00000 -0.04237 -0.04304 -1.73700 D32 2.59827 -0.00010 0.00000 -0.03200 -0.03247 2.56580 D33 -2.07220 0.00005 0.00000 0.11241 0.11156 -1.96064 D34 -2.50486 0.00006 0.00000 0.01380 0.01365 -2.49121 D35 1.78737 -0.00001 0.00000 0.02417 0.02422 1.81159 D36 -2.61234 0.00008 0.00000 0.12759 0.12651 -2.48583 D37 -3.04499 0.00009 0.00000 0.02897 0.02860 -3.01639 D38 1.24723 0.00003 0.00000 0.03935 0.03918 1.28641 D39 -3.13725 0.00007 0.00000 0.12524 0.12403 -3.01323 D40 2.71328 0.00008 0.00000 0.02663 0.02611 2.73939 D41 0.72232 0.00002 0.00000 0.03700 0.03669 0.75901 D42 2.12306 -0.00003 0.00000 -0.10421 -0.10477 2.01829 D43 -0.04135 -0.00003 0.00000 -0.10737 -0.10713 -0.14848 D44 -2.16635 -0.00007 0.00000 -0.11749 -0.11777 -2.28412 D45 1.95244 -0.00006 0.00000 -0.12064 -0.12014 1.83230 D46 -1.76727 -0.00014 0.00000 -0.00282 -0.00343 -1.77071 D47 2.35151 -0.00014 0.00000 -0.00598 -0.00580 2.34571 D48 1.10900 0.00003 0.00000 -0.08472 -0.08417 1.02483 D49 -0.98869 -0.00006 0.00000 -0.09105 -0.09021 -1.07890 D50 1.93885 0.00010 0.00000 0.10162 0.10097 2.03981 D51 -0.00417 0.00019 0.00000 0.01238 0.01255 0.00837 D52 -2.73237 -0.00004 0.00000 0.01857 0.01886 -2.71350 D53 -1.01481 0.00004 0.00000 0.08934 0.08982 -0.92500 D54 -2.95783 0.00012 0.00000 0.00010 0.00140 -2.95644 D55 0.59716 -0.00011 0.00000 0.00629 0.00771 0.60487 D56 -0.37119 0.00009 0.00000 0.07233 0.07352 -0.29767 D57 -1.10238 -0.00002 0.00000 0.06941 0.07063 -1.03175 D58 1.85286 0.00016 0.00000 0.07033 0.07059 1.92345 D59 0.73090 0.00001 0.00000 0.02530 0.02473 0.75563 D60 -0.00029 -0.00009 0.00000 0.02237 0.02184 0.02156 D61 2.95495 0.00008 0.00000 0.02329 0.02181 2.97676 D62 -2.22535 -0.00003 0.00000 0.01390 0.01437 -2.21098 D63 -2.95654 -0.00014 0.00000 0.01097 0.01148 -2.94506 D64 -0.00130 0.00003 0.00000 0.01189 0.01144 0.01015 D65 1.49373 0.00017 0.00000 -0.00831 -0.01166 1.48208 D66 2.94543 0.00015 0.00000 0.00434 0.00302 2.94845 D67 -0.60746 0.00009 0.00000 -0.00383 -0.00446 -0.61193 D68 -1.45914 0.00002 0.00000 -0.00909 -0.01147 -1.47061 D69 -0.00744 0.00000 0.00000 0.00356 0.00320 -0.00424 D70 2.72285 -0.00006 0.00000 -0.00460 -0.00428 2.71857 Item Value Threshold Converged? Maximum Force 0.001765 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.201265 0.001800 NO RMS Displacement 0.046242 0.001200 NO Predicted change in Energy=-3.433706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514548 1.142694 0.851608 2 6 0 -0.278732 0.893670 0.278782 3 1 0 -2.008602 0.355085 1.437840 4 1 0 -2.184545 1.902230 0.425125 5 1 0 0.054820 1.507597 -0.573659 6 1 0 0.175665 -0.105722 0.344734 7 6 0 -0.447285 3.308939 2.110421 8 6 0 -1.298193 2.333387 2.597043 9 1 0 -0.818277 4.337324 1.974002 10 1 0 -2.339557 2.588232 2.836646 11 1 0 -0.909306 1.441953 3.113640 12 6 0 0.809776 2.974938 1.591136 13 6 0 1.230709 1.657386 1.524745 14 1 0 1.385804 3.758271 1.072868 15 1 0 2.135769 1.414716 0.948971 16 1 0 0.960509 0.931006 2.290740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384696 0.000000 3 H 1.099129 2.150800 0.000000 4 H 1.098945 2.161188 1.857473 0.000000 5 H 2.151152 1.102188 3.103566 2.483557 0.000000 6 H 2.161546 1.099823 2.485607 3.099827 1.860336 7 C 2.723284 3.035924 3.408126 2.799485 3.271272 8 C 2.123936 2.913146 2.400440 2.385109 3.544845 9 H 3.456910 3.876033 4.190772 3.193022 3.906434 10 H 2.590481 3.696107 2.655774 2.511983 4.304764 11 H 2.360648 2.955445 2.279921 3.011013 3.811826 12 C 3.050656 2.690502 3.851024 3.387660 2.722019 13 C 2.873057 2.100976 3.492374 3.596258 2.410073 14 H 3.911808 3.406933 4.820464 4.075764 3.090001 15 H 3.661733 2.559386 4.305534 4.379178 2.580190 16 H 2.870857 2.363279 3.142410 3.783538 3.059005 6 7 8 9 10 6 H 0.000000 7 C 3.894307 0.000000 8 C 3.632411 1.382948 0.000000 9 H 4.835607 1.101736 2.152734 0.000000 10 H 4.448972 2.151166 1.098543 2.473413 0.000000 11 H 3.352506 2.169227 1.101254 3.112914 1.853726 12 C 3.383206 1.400506 2.422183 2.157137 3.408686 13 C 2.369408 2.426171 2.828806 3.403270 3.915911 14 H 4.114008 2.153748 3.399594 2.450575 4.284650 15 H 2.553203 3.407230 3.918187 4.280037 4.996899 16 H 2.340454 2.769289 2.676233 3.855827 3.732941 11 12 13 14 15 11 H 0.000000 12 C 2.761033 0.000000 13 C 2.674072 1.384751 0.000000 14 H 3.846766 1.101826 2.154522 0.000000 15 H 3.736176 2.145909 1.099790 2.463746 0.000000 16 H 2.105810 2.165599 1.089671 3.107654 1.848122 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410092 -0.788866 -0.220072 2 6 0 1.486172 0.592138 -0.286588 3 1 0 1.899885 -1.319182 0.608754 4 1 0 1.250581 -1.383540 -1.130346 5 1 0 1.323587 1.095895 -1.253342 6 1 0 2.091904 1.153242 0.439953 7 6 0 -1.305534 -0.600778 -0.299273 8 6 0 -0.496589 -1.394555 0.493236 9 1 0 -1.926162 -1.065141 -1.082222 10 1 0 -0.472213 -2.480897 0.331793 11 1 0 -0.184542 -1.068890 1.497889 12 6 0 -1.196604 0.795171 -0.269681 13 6 0 -0.260119 1.424063 0.533453 14 1 0 -1.745152 1.378112 -1.026845 15 1 0 -0.076858 2.499906 0.397382 16 1 0 0.014464 1.027458 1.510537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3734703 3.8710752 2.4590360 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2447988563 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111954320031 A.U. after 14 cycles Convg = 0.4379D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213885 0.000206858 0.001712522 2 6 0.001031802 0.002983351 -0.000419897 3 1 -0.001099228 -0.000806594 -0.000303584 4 1 0.000386592 0.000260692 -0.000528244 5 1 -0.000321223 -0.001545608 0.000360794 6 1 -0.000423859 -0.000257409 0.000362377 7 6 0.004442710 -0.002276708 -0.001376224 8 6 0.000828322 -0.000736005 -0.000958292 9 1 0.000440651 -0.000114053 0.000089911 10 1 -0.000343513 -0.000479961 -0.000217646 11 1 0.000008283 0.000617753 0.000272650 12 6 -0.004933129 0.001321684 0.001632684 13 6 0.001051656 0.006398180 -0.006657471 14 1 0.000091906 -0.000221764 0.000265132 15 1 0.000246336 -0.000774987 0.000392650 16 1 -0.001621191 -0.004575429 0.005372638 ------------------------------------------------------------------- Cartesian Forces: Max 0.006657471 RMS 0.002126823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005602380 RMS 0.000685856 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04648 0.00090 0.00390 0.00516 0.00781 Eigenvalues --- 0.00851 0.00942 0.01013 0.01031 0.01132 Eigenvalues --- 0.01309 0.01341 0.01431 0.01672 0.01795 Eigenvalues --- 0.01893 0.02054 0.02182 0.02498 0.02557 Eigenvalues --- 0.02834 0.03364 0.03928 0.04820 0.05324 Eigenvalues --- 0.06638 0.07045 0.08399 0.21850 0.22863 Eigenvalues --- 0.25747 0.27423 0.29141 0.32995 0.35155 Eigenvalues --- 0.35511 0.36080 0.38694 0.52450 0.53907 Eigenvalues --- 0.58449 0.63195 Eigenvectors required to have negative eigenvalues: R12 R5 R8 D67 R14 1 0.40031 0.30502 0.23202 0.23065 0.22374 D70 R11 D55 A58 D52 1 0.17948 0.17020 -0.16768 -0.15760 -0.14292 RFO step: Lambda0=5.443447728D-05 Lambda=-5.64118699D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02307470 RMS(Int)= 0.00059343 Iteration 2 RMS(Cart)= 0.00045934 RMS(Int)= 0.00029772 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61670 -0.00042 0.00000 -0.00410 -0.00368 2.61302 R2 2.07705 0.00069 0.00000 0.00231 0.00231 2.07937 R3 2.07670 -0.00008 0.00000 0.00031 0.00049 2.07719 R4 5.14626 -0.00032 0.00000 -0.01140 -0.01181 5.13445 R5 4.01366 -0.00078 0.00000 -0.00059 -0.00119 4.01246 R6 4.46098 -0.00016 0.00000 0.01539 0.01517 4.47615 R7 5.76490 -0.00054 0.00000 -0.00002 -0.00039 5.76451 R8 5.42929 -0.00018 0.00000 0.03779 0.03711 5.46640 R9 2.08283 -0.00028 0.00000 -0.00458 -0.00426 2.07857 R10 2.07836 0.00008 0.00000 0.00114 0.00114 2.07950 R11 5.08431 -0.00007 0.00000 0.02798 0.02748 5.11179 R12 3.97027 -0.00024 0.00000 0.02631 0.02641 3.99668 R13 4.46595 0.00141 0.00000 0.00837 0.00847 4.47442 R14 4.53617 0.00029 0.00000 -0.00115 -0.00061 4.53556 R15 5.29026 0.00028 0.00000 -0.04701 -0.04663 5.24363 R16 4.50720 -0.00015 0.00000 0.01884 0.01901 4.52622 R17 4.55438 -0.00098 0.00000 -0.01241 -0.01190 4.54248 R18 2.61339 0.00015 0.00000 -0.00279 -0.00249 2.61090 R19 2.08198 -0.00027 0.00000 0.00031 0.00031 2.08229 R20 2.64657 -0.00458 0.00000 -0.00722 -0.00699 2.63959 R21 2.07594 0.00017 0.00000 0.00074 0.00074 2.07669 R22 2.08107 -0.00045 0.00000 -0.00154 -0.00134 2.07973 R23 2.61680 -0.00068 0.00000 -0.00576 -0.00523 2.61157 R24 2.08215 -0.00023 0.00000 0.00002 0.00002 2.08217 R25 2.07830 0.00017 0.00000 -0.00192 -0.00192 2.07639 R26 2.05918 0.00560 0.00000 0.02215 0.02223 2.08141 A1 2.08626 0.00018 0.00000 0.00682 0.00673 2.09299 A2 2.10351 -0.00028 0.00000 -0.00615 -0.00632 2.09719 A3 1.55531 -0.00068 0.00000 0.01093 0.01040 1.56571 A4 1.92823 -0.00054 0.00000 -0.00655 -0.00749 1.92073 A5 1.76234 -0.00031 0.00000 -0.02654 -0.02701 1.73533 A6 2.01330 0.00008 0.00000 -0.00187 -0.00154 2.01176 A7 2.09396 0.00039 0.00000 0.00635 0.00611 2.10007 A8 1.26087 0.00035 0.00000 0.02065 0.02135 1.28221 A9 2.26994 0.00024 0.00000 0.03381 0.03335 2.30329 A10 2.01851 0.00062 0.00000 0.04671 0.04647 2.06499 A11 2.02703 0.00022 0.00000 0.01644 0.01615 2.04318 A12 1.71478 -0.00038 0.00000 -0.03726 -0.03723 1.67754 A13 2.15276 -0.00061 0.00000 -0.04303 -0.04303 2.10973 A14 0.87076 -0.00004 0.00000 -0.00037 -0.00018 0.87058 A15 0.89532 -0.00081 0.00000 -0.00524 -0.00512 0.89020 A16 0.91027 -0.00061 0.00000 -0.00062 -0.00042 0.90985 A17 1.16983 -0.00049 0.00000 -0.00744 -0.00723 1.16260 A18 1.04284 -0.00028 0.00000 -0.00066 -0.00037 1.04246 A19 1.05618 -0.00008 0.00000 -0.00714 -0.00687 1.04931 A20 2.08273 0.00001 0.00000 0.01070 0.01080 2.09352 A21 2.10290 -0.00017 0.00000 -0.00795 -0.00792 2.09498 A22 1.68400 -0.00035 0.00000 0.02387 0.02369 1.70769 A23 2.01251 0.00004 0.00000 -0.00183 -0.00185 2.01066 A24 1.39381 0.00019 0.00000 0.01396 0.01415 1.40796 A25 2.08397 0.00088 0.00000 -0.01747 -0.01798 2.06599 A26 2.10194 0.00026 0.00000 -0.00012 -0.00061 2.10133 A27 1.56872 0.00044 0.00000 0.00543 0.00568 1.57440 A28 1.31466 -0.00031 0.00000 -0.01652 -0.01619 1.29847 A29 0.87678 0.00070 0.00000 -0.00316 -0.00295 0.87383 A30 2.15711 -0.00008 0.00000 -0.00743 -0.00751 2.14960 A31 1.75741 -0.00006 0.00000 -0.01028 -0.00998 1.74742 A32 1.78642 0.00056 0.00000 -0.01009 -0.01071 1.77571 A33 2.08844 -0.00008 0.00000 0.00023 0.00023 2.08867 A34 2.11122 0.00074 0.00000 0.00477 0.00477 2.11600 A35 2.07025 -0.00064 0.00000 -0.00512 -0.00516 2.06509 A36 1.78516 -0.00034 0.00000 -0.01161 -0.01172 1.77345 A37 0.79721 0.00013 0.00000 -0.00158 -0.00153 0.79567 A38 2.20623 0.00025 0.00000 0.00219 0.00117 2.20741 A39 1.58677 -0.00050 0.00000 -0.03384 -0.03363 1.55314 A40 1.22805 0.00024 0.00000 0.02790 0.02831 1.25636 A41 1.45884 -0.00019 0.00000 0.00872 0.00906 1.46790 A42 1.99552 0.00038 0.00000 0.01472 0.01415 2.00968 A43 2.09020 0.00050 0.00000 0.00397 0.00399 2.09419 A44 2.11624 -0.00014 0.00000 0.00018 0.00032 2.11657 A45 2.00448 -0.00046 0.00000 -0.00121 -0.00140 2.00309 A46 2.36213 0.00014 0.00000 -0.00674 -0.00688 2.35525 A47 1.57300 0.00006 0.00000 -0.00332 -0.00383 1.56917 A48 2.13179 0.00016 0.00000 0.01215 0.01211 2.14391 A49 2.11476 0.00043 0.00000 0.00020 -0.00011 2.11465 A50 2.06474 0.00015 0.00000 0.00366 0.00385 2.06859 A51 2.08860 -0.00058 0.00000 -0.00195 -0.00192 2.08667 A52 0.82122 -0.00006 0.00000 -0.00314 -0.00297 0.81824 A53 2.24483 0.00007 0.00000 -0.00198 -0.00198 2.24285 A54 1.37795 -0.00032 0.00000 0.00833 0.00836 1.38631 A55 1.77272 0.00017 0.00000 0.00449 0.00452 1.77724 A56 1.52335 0.00061 0.00000 0.02863 0.02854 1.55188 A57 1.50272 0.00010 0.00000 -0.01110 -0.01087 1.49185 A58 2.03716 -0.00048 0.00000 -0.01650 -0.01702 2.02013 A59 2.07739 0.00064 0.00000 0.01659 0.01650 2.09389 A60 2.12372 -0.00065 0.00000 -0.00815 -0.00802 2.11570 A61 2.00975 0.00000 0.00000 -0.00742 -0.00743 2.00232 D1 2.76800 -0.00042 0.00000 -0.05105 -0.05074 2.71726 D2 0.07780 -0.00013 0.00000 -0.05295 -0.05289 0.02491 D3 -1.26200 0.00043 0.00000 -0.04775 -0.04772 -1.30971 D4 0.06501 -0.00037 0.00000 -0.04753 -0.04747 0.01754 D5 -2.62519 -0.00008 0.00000 -0.04943 -0.04961 -2.67480 D6 2.31820 0.00049 0.00000 -0.04423 -0.04444 2.27376 D7 -1.34332 -0.00034 0.00000 -0.03347 -0.03355 -1.37687 D8 2.24967 -0.00005 0.00000 -0.03537 -0.03570 2.21398 D9 0.90987 0.00051 0.00000 -0.03017 -0.03052 0.87935 D10 -1.71963 -0.00024 0.00000 -0.05309 -0.05277 -1.77240 D11 1.87336 0.00005 0.00000 -0.05499 -0.05491 1.81845 D12 0.53356 0.00061 0.00000 -0.04979 -0.04974 0.48382 D13 -2.19418 -0.00017 0.00000 -0.04111 -0.04054 -2.23472 D14 1.39881 0.00012 0.00000 -0.04301 -0.04269 1.35612 D15 0.05901 0.00068 0.00000 -0.03781 -0.03751 0.02149 D16 2.10734 0.00001 0.00000 0.04030 0.04046 2.14779 D17 -2.01044 -0.00009 0.00000 0.05843 0.05830 -1.95214 D18 -2.33996 0.00020 0.00000 -0.00450 -0.00438 -2.34434 D19 2.52273 -0.00030 0.00000 0.00195 0.00191 2.52464 D20 2.98081 0.00009 0.00000 0.05031 0.05018 3.03099 D21 2.59848 -0.00024 0.00000 -0.00169 -0.00168 2.59680 D22 3.05387 -0.00031 0.00000 0.00205 0.00206 3.05593 D23 3.10119 0.00034 0.00000 0.05539 0.05608 -3.12592 D24 -0.85356 0.00020 0.00000 0.03772 0.03766 -0.81590 D25 -2.30318 -0.00036 0.00000 -0.00534 -0.00561 -2.30879 D26 -2.86973 -0.00031 0.00000 -0.00299 -0.00322 -2.87295 D27 2.42028 -0.00021 0.00000 -0.03489 -0.03496 2.38532 D28 1.88972 -0.00014 0.00000 0.00697 0.00715 1.89686 D29 -0.09067 0.00010 0.00000 0.01023 0.01041 -0.08026 D30 -1.20644 0.00003 0.00000 -0.02927 -0.02967 -1.23611 D31 -1.73700 0.00010 0.00000 0.01259 0.01244 -1.72457 D32 2.56580 0.00034 0.00000 0.01585 0.01569 2.58149 D33 -1.96064 -0.00031 0.00000 -0.05969 -0.05993 -2.02057 D34 -2.49121 -0.00025 0.00000 -0.01783 -0.01782 -2.50903 D35 1.81159 0.00000 0.00000 -0.01457 -0.01456 1.79703 D36 -2.48583 -0.00038 0.00000 -0.06486 -0.06516 -2.55099 D37 -3.01639 -0.00031 0.00000 -0.02301 -0.02306 -3.03945 D38 1.28641 -0.00007 0.00000 -0.01974 -0.01980 1.26661 D39 -3.01323 -0.00047 0.00000 -0.06451 -0.06485 -3.07808 D40 2.73939 -0.00040 0.00000 -0.02265 -0.02275 2.71665 D41 0.75901 -0.00015 0.00000 -0.01939 -0.01949 0.73952 D42 2.01829 0.00029 0.00000 0.05850 0.05839 2.07668 D43 -0.14848 -0.00001 0.00000 0.05122 0.05121 -0.09727 D44 -2.28412 0.00046 0.00000 0.06422 0.06420 -2.21991 D45 1.83230 0.00016 0.00000 0.05695 0.05702 1.88932 D46 -1.77071 0.00069 0.00000 0.00700 0.00692 -1.76378 D47 2.34571 0.00039 0.00000 -0.00027 -0.00026 2.34545 D48 1.02483 0.00012 0.00000 0.03781 0.03788 1.06271 D49 -1.07890 0.00015 0.00000 0.04317 0.04333 -1.03557 D50 2.03981 0.00002 0.00000 -0.04091 -0.04113 1.99868 D51 0.00837 0.00002 0.00000 0.00655 0.00661 0.01498 D52 -2.71350 0.00040 0.00000 -0.00130 -0.00123 -2.71473 D53 -0.92500 -0.00001 0.00000 -0.03961 -0.03957 -0.96456 D54 -2.95644 -0.00002 0.00000 0.00785 0.00817 -2.94826 D55 0.60487 0.00036 0.00000 0.00000 0.00034 0.60521 D56 -0.29767 -0.00028 0.00000 -0.03773 -0.03740 -0.33507 D57 -1.03175 0.00011 0.00000 -0.03529 -0.03500 -1.06675 D58 1.92345 0.00002 0.00000 -0.02380 -0.02374 1.89972 D59 0.75563 -0.00020 0.00000 -0.01717 -0.01729 0.73835 D60 0.02156 0.00018 0.00000 -0.01473 -0.01489 0.00667 D61 2.97676 0.00009 0.00000 -0.00324 -0.00362 2.97314 D62 -2.21098 -0.00029 0.00000 -0.01640 -0.01626 -2.22724 D63 -2.94506 0.00009 0.00000 -0.01396 -0.01386 -2.95891 D64 0.01015 0.00001 0.00000 -0.00247 -0.00259 0.00755 D65 1.48208 -0.00037 0.00000 0.00701 0.00610 1.48818 D66 2.94845 0.00003 0.00000 0.00863 0.00838 2.95683 D67 -0.61193 -0.00001 0.00000 0.00986 0.00968 -0.60225 D68 -1.47061 -0.00036 0.00000 -0.00522 -0.00589 -1.47650 D69 -0.00424 0.00004 0.00000 -0.00361 -0.00361 -0.00785 D70 2.71857 0.00000 0.00000 -0.00237 -0.00231 2.71626 Item Value Threshold Converged? Maximum Force 0.005602 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.109887 0.001800 NO RMS Displacement 0.023074 0.001200 NO Predicted change in Energy=-2.841292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522382 1.159514 0.838633 2 6 0 -0.285152 0.876010 0.290101 3 1 0 -2.061494 0.386024 1.405950 4 1 0 -2.153585 1.945700 0.400752 5 1 0 0.075833 1.449447 -0.576333 6 1 0 0.149156 -0.129010 0.400750 7 6 0 -0.448330 3.301690 2.119172 8 6 0 -1.288387 2.317287 2.603068 9 1 0 -0.826377 4.329356 1.996036 10 1 0 -2.331888 2.558066 2.849628 11 1 0 -0.890282 1.423069 3.106148 12 6 0 0.803129 2.987445 1.584219 13 6 0 1.242240 1.679020 1.512909 14 1 0 1.367798 3.779265 1.066326 15 1 0 2.144782 1.433574 0.936295 16 1 0 0.978947 0.945247 2.290990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382750 0.000000 3 H 1.100353 2.154204 0.000000 4 H 1.099203 2.155810 1.857820 0.000000 5 H 2.154178 1.099931 3.102980 2.484203 0.000000 6 H 2.155475 1.100424 2.482470 3.099522 1.857848 7 C 2.717036 3.042375 3.407652 2.774810 3.312295 8 C 2.123304 2.904062 2.400118 2.395171 3.566908 9 H 3.445563 3.889568 4.174157 3.160416 3.965469 10 H 2.579796 3.683696 2.622039 2.530569 4.331670 11 H 2.368678 2.931822 2.310384 3.031212 3.807197 12 C 3.050448 2.705042 3.873659 3.350819 2.749979 13 C 2.892693 2.114950 3.549358 3.583245 2.403777 14 H 3.907439 3.429819 4.836267 4.025554 3.129785 15 H 3.678687 2.575466 4.360126 4.361770 2.562976 16 H 2.900327 2.367762 3.215635 3.792975 3.048176 6 7 8 9 10 6 H 0.000000 7 C 3.883255 0.000000 8 C 3.591811 1.381629 0.000000 9 H 4.834629 1.101898 2.151828 0.000000 10 H 4.401473 2.152750 1.098936 2.476419 0.000000 11 H 3.287638 2.167640 1.100547 3.111742 1.852633 12 C 3.397142 1.396809 2.421075 2.150723 3.407926 13 C 2.387615 2.420463 2.828411 3.396597 3.915857 14 H 4.147614 2.152878 3.399158 2.445683 4.284760 15 H 2.590561 3.407827 3.917363 4.282101 4.996589 16 H 2.327142 2.760338 2.668462 3.846867 3.724902 11 12 13 14 15 11 H 0.000000 12 C 2.762460 0.000000 13 C 2.674243 1.381984 0.000000 14 H 3.848567 1.101836 2.150868 0.000000 15 H 3.730950 2.152754 1.098776 2.474445 0.000000 16 H 2.094473 2.168181 1.101433 3.111698 1.852790 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453103 -0.705445 -0.240807 2 6 0 1.458484 0.677107 -0.263599 3 1 0 1.989474 -1.243328 0.555287 4 1 0 1.301291 -1.272514 -1.170125 5 1 0 1.294055 1.211344 -1.210913 6 1 0 2.017974 1.238360 0.499879 7 6 0 -1.263371 -0.681869 -0.290796 8 6 0 -0.404058 -1.413966 0.505769 9 1 0 -1.856413 -1.192535 -1.066489 10 1 0 -0.304201 -2.497861 0.354571 11 1 0 -0.108741 -1.058622 1.504629 12 6 0 -1.246232 0.714808 -0.282057 13 6 0 -0.363091 1.414119 0.518508 14 1 0 -1.831065 1.252924 -1.045238 15 1 0 -0.242729 2.498249 0.386278 16 1 0 -0.068662 1.035461 1.510014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3777493 3.8588753 2.4544465 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2058287339 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111676475458 A.U. after 14 cycles Convg = 0.4759D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191497 -0.000003488 0.000417710 2 6 0.000294260 -0.000060136 -0.000358626 3 1 -0.000003965 0.000124122 -0.000068589 4 1 -0.000016056 0.000199807 -0.000214811 5 1 -0.000105227 -0.000160509 -0.000033079 6 1 0.000042492 0.000146334 0.000255591 7 6 -0.000410657 0.000406784 0.000068536 8 6 -0.000201711 -0.000252470 -0.000111115 9 1 -0.000103185 0.000008525 0.000071307 10 1 0.000055028 -0.000046104 0.000039723 11 1 0.000049446 -0.000068654 0.000048774 12 6 0.000669613 -0.000059343 -0.000045605 13 6 -0.000023795 -0.000476397 0.000400453 14 1 -0.000176069 0.000099152 -0.000042226 15 1 -0.000011422 -0.000082100 -0.000152190 16 1 0.000132748 0.000224476 -0.000275851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669613 RMS 0.000214534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000520716 RMS 0.000074501 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04641 0.00053 0.00372 0.00543 0.00760 Eigenvalues --- 0.00926 0.00956 0.01021 0.01046 0.01134 Eigenvalues --- 0.01320 0.01336 0.01407 0.01695 0.01797 Eigenvalues --- 0.01902 0.02044 0.02192 0.02504 0.02552 Eigenvalues --- 0.02821 0.03378 0.03926 0.04839 0.05332 Eigenvalues --- 0.06651 0.07061 0.08418 0.22082 0.22875 Eigenvalues --- 0.25886 0.27498 0.29200 0.33067 0.35157 Eigenvalues --- 0.35517 0.36084 0.38843 0.52496 0.53916 Eigenvalues --- 0.58599 0.63305 Eigenvectors required to have negative eigenvalues: R12 R5 R8 D67 R14 1 0.40048 0.30479 0.23056 0.22928 0.22390 D70 D55 R11 A58 D52 1 0.18174 -0.16821 0.16707 -0.15617 -0.14404 RFO step: Lambda0=2.147526779D-07 Lambda=-1.04306301D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02818359 RMS(Int)= 0.00083818 Iteration 2 RMS(Cart)= 0.00065341 RMS(Int)= 0.00043944 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00043944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61302 0.00022 0.00000 -0.00050 0.00026 2.61328 R2 2.07937 -0.00006 0.00000 -0.00030 -0.00017 2.07919 R3 2.07719 0.00019 0.00000 0.00125 0.00152 2.07871 R4 5.13445 0.00005 0.00000 -0.02379 -0.02448 5.10997 R5 4.01246 -0.00003 0.00000 -0.01564 -0.01643 3.99603 R6 4.47615 -0.00001 0.00000 -0.00610 -0.00641 4.46974 R7 5.76451 0.00008 0.00000 -0.01908 -0.01968 5.74483 R8 5.46640 0.00008 0.00000 0.02007 0.01908 5.48547 R9 2.07857 -0.00013 0.00000 -0.00126 -0.00095 2.07762 R10 2.07950 -0.00009 0.00000 -0.00146 -0.00146 2.07805 R11 5.11179 0.00003 0.00000 0.03058 0.02985 5.14164 R12 3.99668 -0.00007 0.00000 0.01603 0.01600 4.01267 R13 4.47442 -0.00006 0.00000 -0.00198 -0.00169 4.47274 R14 4.53556 -0.00013 0.00000 -0.03760 -0.03714 4.49843 R15 5.24363 -0.00003 0.00000 -0.05341 -0.05269 5.19094 R16 4.52622 0.00005 0.00000 0.02184 0.02222 4.54844 R17 4.54248 0.00003 0.00000 -0.00945 -0.00877 4.53371 R18 2.61090 0.00011 0.00000 0.00062 0.00089 2.61179 R19 2.08229 0.00004 0.00000 -0.00033 -0.00033 2.08196 R20 2.63959 0.00052 0.00000 0.00480 0.00514 2.64473 R21 2.07669 -0.00005 0.00000 0.00012 0.00012 2.07680 R22 2.07973 0.00006 0.00000 -0.00066 -0.00032 2.07941 R23 2.61157 0.00025 0.00000 0.00038 0.00129 2.61286 R24 2.08217 0.00000 0.00000 -0.00020 -0.00020 2.08197 R25 2.07639 0.00009 0.00000 0.00022 0.00022 2.07661 R26 2.08141 -0.00033 0.00000 -0.00824 -0.00783 2.07357 A1 2.09299 0.00001 0.00000 0.00197 0.00203 2.09502 A2 2.09719 -0.00004 0.00000 -0.00568 -0.00598 2.09121 A3 1.56571 0.00008 0.00000 0.02147 0.02080 1.58650 A4 1.92073 0.00007 0.00000 -0.00069 -0.00205 1.91868 A5 1.73533 0.00001 0.00000 -0.02784 -0.02856 1.70677 A6 2.01176 0.00002 0.00000 0.00156 0.00192 2.01368 A7 2.10007 -0.00002 0.00000 -0.00461 -0.00503 2.09504 A8 1.28221 -0.00001 0.00000 0.01065 0.01155 1.29376 A9 2.30329 0.00002 0.00000 0.02721 0.02659 2.32988 A10 2.06499 -0.00002 0.00000 0.04351 0.04327 2.10826 A11 2.04318 0.00002 0.00000 0.02727 0.02705 2.07023 A12 1.67754 -0.00001 0.00000 -0.03684 -0.03685 1.64070 A13 2.10973 0.00003 0.00000 -0.04234 -0.04246 2.06727 A14 0.87058 0.00002 0.00000 0.00416 0.00444 0.87502 A15 0.89020 0.00013 0.00000 0.00119 0.00144 0.89164 A16 0.90985 0.00008 0.00000 0.00415 0.00446 0.91431 A17 1.16260 0.00010 0.00000 -0.00169 -0.00134 1.16127 A18 1.04246 0.00003 0.00000 0.00367 0.00410 1.04657 A19 1.04931 0.00002 0.00000 -0.00398 -0.00357 1.04575 A20 2.09352 0.00000 0.00000 -0.00023 0.00016 2.09368 A21 2.09498 -0.00002 0.00000 -0.00073 -0.00089 2.09408 A22 1.70769 0.00001 0.00000 0.03157 0.03106 1.73875 A23 2.01066 0.00002 0.00000 0.00432 0.00420 2.01486 A24 1.40796 0.00004 0.00000 0.02013 0.02043 1.42839 A25 2.06599 0.00001 0.00000 -0.02051 -0.02108 2.04492 A26 2.10133 -0.00003 0.00000 -0.00531 -0.00601 2.09532 A27 1.57440 -0.00008 0.00000 0.00180 0.00201 1.57640 A28 1.29847 -0.00005 0.00000 -0.02340 -0.02266 1.27581 A29 0.87383 0.00000 0.00000 -0.00521 -0.00478 0.86905 A30 2.14960 0.00002 0.00000 -0.00442 -0.00450 2.14510 A31 1.74742 -0.00002 0.00000 -0.00702 -0.00633 1.74110 A32 1.77571 -0.00007 0.00000 -0.01908 -0.01987 1.75584 A33 2.08867 0.00002 0.00000 -0.00354 -0.00372 2.08494 A34 2.11600 -0.00012 0.00000 -0.00277 -0.00266 2.11334 A35 2.06509 0.00010 0.00000 0.00666 0.00668 2.07176 A36 1.77345 0.00002 0.00000 0.00810 0.00806 1.78151 A37 0.79567 0.00004 0.00000 0.00210 0.00210 0.79777 A38 2.20741 0.00001 0.00000 0.00363 0.00240 2.20980 A39 1.55314 0.00000 0.00000 -0.01893 -0.01868 1.53446 A40 1.25636 0.00003 0.00000 0.02429 0.02487 1.28123 A41 1.46790 0.00002 0.00000 0.03077 0.03114 1.49903 A42 2.00968 0.00005 0.00000 0.00966 0.00873 2.01840 A43 2.09419 -0.00003 0.00000 -0.00420 -0.00405 2.09014 A44 2.11657 -0.00002 0.00000 0.00268 0.00285 2.11941 A45 2.00309 0.00005 0.00000 -0.00091 -0.00125 2.00184 A46 2.35525 -0.00002 0.00000 -0.02305 -0.02330 2.33195 A47 1.56917 0.00003 0.00000 -0.00028 -0.00097 1.56820 A48 2.14391 -0.00003 0.00000 0.00445 0.00457 2.14848 A49 2.11465 -0.00001 0.00000 0.00167 0.00129 2.11594 A50 2.06859 -0.00004 0.00000 -0.00845 -0.00839 2.06020 A51 2.08667 0.00005 0.00000 0.00590 0.00616 2.09283 A52 0.81824 0.00001 0.00000 -0.00259 -0.00220 0.81605 A53 2.24285 -0.00004 0.00000 -0.00994 -0.01035 2.23251 A54 1.38631 0.00004 0.00000 0.02336 0.02344 1.40975 A55 1.77724 -0.00008 0.00000 -0.00535 -0.00495 1.77229 A56 1.55188 -0.00003 0.00000 0.03347 0.03324 1.58512 A57 1.49185 -0.00005 0.00000 -0.02792 -0.02727 1.46458 A58 2.02013 0.00004 0.00000 -0.01163 -0.01261 2.00753 A59 2.09389 0.00002 0.00000 0.00000 -0.00029 2.09360 A60 2.11570 0.00003 0.00000 0.00037 0.00071 2.11641 A61 2.00232 -0.00002 0.00000 0.00092 0.00097 2.00329 D1 2.71726 -0.00005 0.00000 -0.04945 -0.04901 2.66824 D2 0.02491 -0.00007 0.00000 -0.05902 -0.05891 -0.03399 D3 -1.30971 -0.00002 0.00000 -0.04971 -0.05002 -1.35974 D4 0.01754 -0.00004 0.00000 -0.04429 -0.04429 -0.02675 D5 -2.67480 -0.00006 0.00000 -0.05385 -0.05418 -2.72898 D6 2.27376 -0.00001 0.00000 -0.04454 -0.04530 2.22846 D7 -1.37687 -0.00002 0.00000 -0.03921 -0.03949 -1.41635 D8 2.21398 -0.00004 0.00000 -0.04878 -0.04938 2.16460 D9 0.87935 0.00001 0.00000 -0.03947 -0.04049 0.83886 D10 -1.77240 -0.00006 0.00000 -0.06505 -0.06471 -1.83710 D11 1.81845 -0.00008 0.00000 -0.07461 -0.07460 1.74385 D12 0.48382 -0.00003 0.00000 -0.06530 -0.06571 0.41811 D13 -2.23472 -0.00006 0.00000 -0.05247 -0.05155 -2.28628 D14 1.35612 -0.00008 0.00000 -0.06203 -0.06145 1.29467 D15 0.02149 -0.00003 0.00000 -0.05272 -0.05256 -0.03107 D16 2.14779 0.00004 0.00000 0.05965 0.05977 2.20756 D17 -1.95214 0.00009 0.00000 0.07547 0.07509 -1.87705 D18 -2.34434 -0.00002 0.00000 0.00347 0.00375 -2.34058 D19 2.52464 0.00006 0.00000 0.01307 0.01307 2.53771 D20 3.03099 0.00005 0.00000 0.06378 0.06348 3.09447 D21 2.59680 0.00006 0.00000 -0.00035 -0.00039 2.59641 D22 3.05593 0.00008 0.00000 0.00475 0.00474 3.06067 D23 -3.12592 0.00002 0.00000 0.07792 0.07840 -3.04752 D24 -0.81590 0.00006 0.00000 0.05832 0.05812 -0.75778 D25 -2.30879 0.00005 0.00000 0.00417 0.00378 -2.30502 D26 -2.87295 0.00003 0.00000 0.00479 0.00442 -2.86852 D27 2.38532 -0.00004 0.00000 -0.03406 -0.03402 2.35130 D28 1.89686 -0.00004 0.00000 0.04404 0.04412 1.94098 D29 -0.08026 -0.00003 0.00000 0.02588 0.02612 -0.05414 D30 -1.23611 0.00002 0.00000 -0.02668 -0.02709 -1.26319 D31 -1.72457 0.00003 0.00000 0.05142 0.05105 -1.67352 D32 2.58149 0.00003 0.00000 0.03326 0.03305 2.61455 D33 -2.02057 -0.00001 0.00000 -0.06933 -0.06943 -2.09000 D34 -2.50903 -0.00001 0.00000 0.00877 0.00870 -2.50033 D35 1.79703 -0.00001 0.00000 -0.00939 -0.00929 1.78774 D36 -2.55099 -0.00002 0.00000 -0.07605 -0.07616 -2.62715 D37 -3.03945 -0.00001 0.00000 0.00205 0.00198 -3.03747 D38 1.26661 -0.00001 0.00000 -0.01611 -0.01602 1.25059 D39 -3.07808 0.00000 0.00000 -0.07692 -0.07707 3.12804 D40 2.71665 0.00000 0.00000 0.00119 0.00107 2.71771 D41 0.73952 0.00000 0.00000 -0.01698 -0.01693 0.72259 D42 2.07668 -0.00003 0.00000 0.05538 0.05514 2.13182 D43 -0.09727 0.00002 0.00000 0.06436 0.06455 -0.03272 D44 -2.21991 0.00002 0.00000 0.07143 0.07110 -2.14881 D45 1.88932 0.00007 0.00000 0.08041 0.08051 1.96983 D46 -1.76378 -0.00007 0.00000 -0.00531 -0.00558 -1.76937 D47 2.34545 -0.00002 0.00000 0.00368 0.00383 2.34928 D48 1.06271 0.00002 0.00000 0.06564 0.06600 1.12871 D49 -1.03557 0.00010 0.00000 0.05451 0.05456 -0.98101 D50 1.99868 -0.00004 0.00000 -0.03829 -0.03864 1.96004 D51 0.01498 -0.00001 0.00000 -0.00763 -0.00758 0.00741 D52 -2.71473 0.00000 0.00000 -0.00051 -0.00039 -2.71512 D53 -0.96456 -0.00003 0.00000 -0.04124 -0.04123 -1.00580 D54 -2.94826 0.00000 0.00000 -0.01058 -0.01017 -2.95843 D55 0.60521 0.00000 0.00000 -0.00346 -0.00298 0.60223 D56 -0.33507 -0.00001 0.00000 -0.04261 -0.04211 -0.37718 D57 -1.06675 -0.00002 0.00000 -0.03582 -0.03531 -1.10206 D58 1.89972 -0.00005 0.00000 -0.04098 -0.04075 1.85896 D59 0.73835 -0.00001 0.00000 -0.02273 -0.02291 0.71544 D60 0.00667 -0.00001 0.00000 -0.01595 -0.01611 -0.00943 D61 2.97314 -0.00004 0.00000 -0.02110 -0.02155 2.95158 D62 -2.22724 0.00001 0.00000 -0.02465 -0.02446 -2.25170 D63 -2.95891 0.00000 0.00000 -0.01787 -0.01766 -2.97657 D64 0.00755 -0.00003 0.00000 -0.02302 -0.02310 -0.01555 D65 1.48818 0.00000 0.00000 0.00445 0.00336 1.49154 D66 2.95683 -0.00008 0.00000 -0.00839 -0.00887 2.94796 D67 -0.60225 -0.00004 0.00000 -0.00456 -0.00474 -0.60699 D68 -1.47650 0.00004 0.00000 0.01108 0.01035 -1.46615 D69 -0.00785 -0.00004 0.00000 -0.00176 -0.00188 -0.00972 D70 2.71626 0.00001 0.00000 0.00207 0.00225 2.71851 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.136787 0.001800 NO RMS Displacement 0.028132 0.001200 NO Predicted change in Energy=-5.998167D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524577 1.185240 0.823823 2 6 0 -0.286760 0.850536 0.305984 3 1 0 -2.111653 0.435903 1.375556 4 1 0 -2.108325 1.996669 0.364658 5 1 0 0.099658 1.378329 -0.577677 6 1 0 0.125133 -0.155269 0.473134 7 6 0 -0.454270 3.296595 2.130986 8 6 0 -1.283599 2.298071 2.605707 9 1 0 -0.843595 4.322377 2.031017 10 1 0 -2.323509 2.533462 2.872114 11 1 0 -0.877909 1.396666 3.089147 12 6 0 0.797023 2.995985 1.580911 13 6 0 1.251623 1.692503 1.503217 14 1 0 1.337718 3.798684 1.054470 15 1 0 2.145886 1.457770 0.909282 16 1 0 1.011165 0.958183 2.282314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382886 0.000000 3 H 1.100261 2.155490 0.000000 4 H 1.100005 2.152943 1.859547 0.000000 5 H 2.153979 1.099427 3.097286 2.479018 0.000000 6 H 2.154412 1.099654 2.483356 3.103376 1.859240 7 C 2.704080 3.056451 3.391335 2.746929 3.365031 8 C 2.114609 2.894437 2.380465 2.406930 3.590718 9 H 3.429676 3.916565 4.140324 3.128132 4.045050 10 H 2.579049 3.683152 2.585406 2.573283 4.371170 11 H 2.365284 2.897190 2.319824 3.049059 3.794940 12 C 3.040034 2.720841 3.880282 3.304384 2.786150 13 C 2.902788 2.123416 3.592627 3.560630 2.399134 14 H 3.882784 3.448294 4.827997 3.949470 3.170933 15 H 3.681558 2.578850 4.403210 4.322654 2.530692 16 H 2.934065 2.366870 3.293475 3.806189 3.030992 6 7 8 9 10 6 H 0.000000 7 C 3.872925 0.000000 8 C 3.542777 1.382099 0.000000 9 H 4.838879 1.101724 2.149811 0.000000 10 H 4.356630 2.150744 1.098998 2.469374 0.000000 11 H 3.202830 2.169625 1.100376 3.111366 1.851801 12 C 3.407200 1.399530 2.422040 2.157206 3.408644 13 C 2.396730 2.424309 2.830114 3.403637 3.919523 14 H 4.176369 2.149930 3.395508 2.446635 4.278925 15 H 2.622129 3.410960 3.917311 4.289669 4.998532 16 H 2.301730 2.763796 2.676905 3.849816 3.734892 11 12 13 14 15 11 H 0.000000 12 C 2.763692 0.000000 13 C 2.671629 1.382665 0.000000 14 H 3.849494 1.101733 2.155176 0.000000 15 H 3.728121 2.153282 1.098893 2.480745 0.000000 16 H 2.100440 2.165747 1.097287 3.111701 1.849972 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439310 -0.710681 -0.267855 2 6 0 1.472835 0.671446 -0.236631 3 1 0 1.981624 -1.292049 0.492724 4 1 0 1.258543 -1.232064 -1.219430 5 1 0 1.344095 1.244897 -1.165782 6 1 0 2.015214 1.189962 0.567238 7 6 0 -1.264642 -0.687314 -0.280067 8 6 0 -0.395991 -1.405251 0.520063 9 1 0 -1.864316 -1.215260 -1.038658 10 1 0 -0.305758 -2.492620 0.388596 11 1 0 -0.087694 -1.034584 1.509198 12 6 0 -1.247147 0.712059 -0.291608 13 6 0 -0.369156 1.424690 0.504036 14 1 0 -1.825443 1.230828 -1.072805 15 1 0 -0.242685 2.505365 0.350052 16 1 0 -0.084830 1.065839 1.501244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3735560 3.8572912 2.4524067 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1844679884 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111716296269 A.U. after 14 cycles Convg = 0.2077D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279080 -0.000166197 -0.000320120 2 6 -0.000176909 0.000631089 0.000237351 3 1 -0.000008109 0.000033813 0.000054100 4 1 -0.000195983 -0.000332387 0.000073549 5 1 0.000278949 0.000067549 0.000052685 6 1 0.000025712 -0.000319252 -0.000302163 7 6 0.001895001 -0.001377041 -0.000255645 8 6 0.000073701 0.000746635 0.000284345 9 1 0.000453282 0.000014281 -0.000405282 10 1 -0.000211000 -0.000287814 -0.000199042 11 1 0.000278594 -0.000100766 0.000107786 12 6 -0.002099460 -0.000153142 0.000368363 13 6 -0.000048464 0.002955230 -0.001370293 14 1 0.000518724 -0.000318062 0.000044535 15 1 0.000041633 0.000041746 -0.000026296 16 1 -0.000546592 -0.001435682 0.001656125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955230 RMS 0.000772218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001912646 RMS 0.000278222 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 25 26 28 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04632 0.00108 0.00189 0.00579 0.00770 Eigenvalues --- 0.00857 0.00967 0.01053 0.01075 0.01149 Eigenvalues --- 0.01278 0.01342 0.01395 0.01695 0.01802 Eigenvalues --- 0.01907 0.02074 0.02407 0.02540 0.02643 Eigenvalues --- 0.02840 0.03385 0.03919 0.04833 0.05329 Eigenvalues --- 0.06706 0.07090 0.08501 0.22500 0.22892 Eigenvalues --- 0.25982 0.27625 0.29245 0.33109 0.35162 Eigenvalues --- 0.35522 0.36087 0.38945 0.52527 0.53917 Eigenvalues --- 0.58680 0.63529 Eigenvectors required to have negative eigenvalues: R12 R5 D67 R8 R14 1 0.39872 0.30727 0.23112 0.22983 0.22833 D70 D55 R11 A58 D52 1 0.18250 -0.17079 0.15917 -0.15193 -0.14816 RFO step: Lambda0=3.279693322D-07 Lambda=-1.24026515D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01361570 RMS(Int)= 0.00019254 Iteration 2 RMS(Cart)= 0.00015052 RMS(Int)= 0.00009272 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61328 -0.00009 0.00000 -0.00125 -0.00111 2.61217 R2 2.07919 -0.00004 0.00000 -0.00064 -0.00062 2.07858 R3 2.07871 -0.00022 0.00000 -0.00035 -0.00030 2.07841 R4 5.10997 -0.00017 0.00000 0.01589 0.01574 5.12571 R5 3.99603 -0.00010 0.00000 0.00895 0.00877 4.00480 R6 4.46974 0.00011 0.00000 0.00389 0.00383 4.47357 R7 5.74483 -0.00014 0.00000 0.01616 0.01601 5.76084 R8 5.48547 -0.00010 0.00000 0.00019 0.00002 5.48549 R9 2.07762 0.00028 0.00000 -0.00010 -0.00005 2.07757 R10 2.07805 0.00026 0.00000 0.00096 0.00096 2.07901 R11 5.14164 -0.00024 0.00000 -0.00926 -0.00936 5.13228 R12 4.01267 0.00009 0.00000 -0.00032 -0.00029 4.01238 R13 4.47274 0.00041 0.00000 0.00036 0.00041 4.47315 R14 4.49843 0.00015 0.00000 0.00992 0.01003 4.50845 R15 5.19094 0.00024 0.00000 0.04182 0.04192 5.23286 R16 4.54844 -0.00003 0.00000 0.00090 0.00101 4.54945 R17 4.53371 -0.00021 0.00000 0.00523 0.00536 4.53906 R18 2.61179 0.00005 0.00000 -0.00149 -0.00143 2.61036 R19 2.08196 -0.00011 0.00000 0.00024 0.00024 2.08220 R20 2.64473 -0.00191 0.00000 -0.00499 -0.00491 2.63981 R21 2.07680 0.00009 0.00000 -0.00078 -0.00078 2.07602 R22 2.07941 0.00007 0.00000 0.00089 0.00094 2.08035 R23 2.61286 -0.00124 0.00000 -0.00326 -0.00310 2.60976 R24 2.08197 0.00000 0.00000 0.00052 0.00052 2.08249 R25 2.07661 0.00004 0.00000 -0.00006 -0.00006 2.07655 R26 2.07357 0.00181 0.00000 0.00777 0.00785 2.08142 A1 2.09502 0.00008 0.00000 0.00227 0.00229 2.09731 A2 2.09121 0.00000 0.00000 0.00089 0.00086 2.09206 A3 1.58650 -0.00041 0.00000 -0.01105 -0.01120 1.57531 A4 1.91868 -0.00027 0.00000 0.00044 0.00009 1.91877 A5 1.70677 -0.00017 0.00000 0.01147 0.01125 1.71802 A6 2.01368 -0.00006 0.00000 -0.00250 -0.00244 2.01123 A7 2.09504 0.00016 0.00000 -0.00256 -0.00267 2.09238 A8 1.29376 0.00009 0.00000 -0.00806 -0.00791 1.28585 A9 2.32988 -0.00001 0.00000 -0.01746 -0.01754 2.31234 A10 2.10826 0.00019 0.00000 -0.02174 -0.02175 2.08651 A11 2.07023 0.00008 0.00000 -0.00647 -0.00649 2.06375 A12 1.64070 0.00002 0.00000 0.02269 0.02267 1.66337 A13 2.06727 -0.00020 0.00000 0.02304 0.02304 2.09031 A14 0.87502 -0.00001 0.00000 -0.00434 -0.00428 0.87073 A15 0.89164 -0.00053 0.00000 -0.00220 -0.00215 0.88949 A16 0.91431 -0.00023 0.00000 -0.00391 -0.00384 0.91047 A17 1.16127 -0.00032 0.00000 -0.00038 -0.00032 1.16095 A18 1.04657 -0.00012 0.00000 -0.00572 -0.00563 1.04094 A19 1.04575 -0.00012 0.00000 -0.00094 -0.00087 1.04488 A20 2.09368 0.00002 0.00000 0.00179 0.00188 2.09557 A21 2.09408 0.00004 0.00000 0.00100 0.00097 2.09505 A22 1.73875 -0.00017 0.00000 -0.01149 -0.01163 1.72712 A23 2.01486 -0.00005 0.00000 -0.00316 -0.00320 2.01166 A24 1.42839 -0.00006 0.00000 -0.00990 -0.00985 1.41855 A25 2.04492 0.00016 0.00000 0.00784 0.00777 2.05269 A26 2.09532 -0.00001 0.00000 -0.00053 -0.00067 2.09465 A27 1.57640 0.00027 0.00000 -0.00356 -0.00351 1.57289 A28 1.27581 0.00001 0.00000 0.00558 0.00574 1.28155 A29 0.86905 0.00008 0.00000 0.00265 0.00273 0.87177 A30 2.14510 -0.00007 0.00000 0.00427 0.00425 2.14934 A31 1.74110 -0.00003 0.00000 0.00550 0.00571 1.74680 A32 1.75584 0.00033 0.00000 0.01075 0.01055 1.76639 A33 2.08494 -0.00006 0.00000 0.00559 0.00557 2.09051 A34 2.11334 0.00046 0.00000 0.00213 0.00213 2.11547 A35 2.07176 -0.00040 0.00000 -0.00768 -0.00768 2.06409 A36 1.78151 -0.00020 0.00000 -0.00812 -0.00814 1.77337 A37 0.79777 -0.00008 0.00000 -0.00185 -0.00184 0.79593 A38 2.20980 -0.00009 0.00000 0.00202 0.00172 2.21152 A39 1.53446 -0.00019 0.00000 0.00303 0.00310 1.53756 A40 1.28123 0.00006 0.00000 -0.01081 -0.01072 1.27051 A41 1.49903 -0.00015 0.00000 -0.01744 -0.01738 1.48165 A42 2.01840 0.00003 0.00000 -0.00487 -0.00500 2.01341 A43 2.09014 0.00040 0.00000 0.00684 0.00688 2.09701 A44 2.11941 -0.00019 0.00000 -0.00719 -0.00715 2.11226 A45 2.00184 -0.00016 0.00000 0.00223 0.00214 2.00398 A46 2.33195 0.00008 0.00000 0.01535 0.01530 2.34725 A47 1.56820 -0.00002 0.00000 -0.00062 -0.00079 1.56741 A48 2.14848 0.00003 0.00000 0.00161 0.00167 2.15015 A49 2.11594 0.00008 0.00000 0.00202 0.00193 2.11787 A50 2.06020 0.00015 0.00000 0.00424 0.00424 2.06444 A51 2.09283 -0.00021 0.00000 -0.00536 -0.00530 2.08754 A52 0.81605 0.00006 0.00000 -0.00005 0.00002 0.81607 A53 2.23251 0.00001 0.00000 0.00112 0.00108 2.23359 A54 1.40975 -0.00017 0.00000 -0.01292 -0.01291 1.39685 A55 1.77229 0.00002 0.00000 -0.00020 -0.00013 1.77216 A56 1.58512 0.00024 0.00000 -0.01392 -0.01397 1.57115 A57 1.46458 -0.00006 0.00000 0.00793 0.00803 1.47261 A58 2.00753 -0.00016 0.00000 0.00084 0.00068 2.00820 A59 2.09360 -0.00002 0.00000 -0.00212 -0.00216 2.09143 A60 2.11641 -0.00006 0.00000 0.00246 0.00254 2.11895 A61 2.00329 0.00007 0.00000 0.00190 0.00187 2.00516 D1 2.66824 0.00008 0.00000 0.02943 0.02955 2.69780 D2 -0.03399 0.00008 0.00000 0.03120 0.03125 -0.00275 D3 -1.35974 0.00016 0.00000 0.03107 0.03104 -1.32870 D4 -0.02675 0.00005 0.00000 0.02839 0.02838 0.00164 D5 -2.72898 0.00004 0.00000 0.03015 0.03008 -2.69891 D6 2.22846 0.00012 0.00000 0.03003 0.02987 2.25833 D7 -1.41635 0.00002 0.00000 0.01924 0.01918 -1.39718 D8 2.16460 0.00002 0.00000 0.02101 0.02087 2.18546 D9 0.83886 0.00010 0.00000 0.02088 0.02066 0.85952 D10 -1.83710 0.00011 0.00000 0.03240 0.03247 -1.80463 D11 1.74385 0.00011 0.00000 0.03416 0.03416 1.77801 D12 0.41811 0.00019 0.00000 0.03404 0.03395 0.45206 D13 -2.28628 0.00009 0.00000 0.02657 0.02674 -2.25953 D14 1.29467 0.00008 0.00000 0.02833 0.02843 1.32311 D15 -0.03107 0.00016 0.00000 0.02820 0.02823 -0.00284 D16 2.20756 -0.00018 0.00000 -0.03332 -0.03331 2.17425 D17 -1.87705 -0.00031 0.00000 -0.03966 -0.03967 -1.91672 D18 -2.34058 -0.00006 0.00000 -0.00846 -0.00842 -2.34901 D19 2.53771 -0.00027 0.00000 -0.01159 -0.01160 2.52611 D20 3.09447 -0.00002 0.00000 -0.02791 -0.02798 3.06650 D21 2.59641 -0.00002 0.00000 0.00436 0.00435 2.60075 D22 3.06067 -0.00017 0.00000 0.00028 0.00027 3.06094 D23 -3.04752 -0.00003 0.00000 -0.03234 -0.03217 -3.07969 D24 -0.75778 -0.00010 0.00000 -0.02262 -0.02273 -0.78051 D25 -2.30502 -0.00017 0.00000 0.00002 -0.00009 -2.30510 D26 -2.86852 -0.00021 0.00000 -0.00213 -0.00223 -2.87076 D27 2.35130 0.00007 0.00000 0.02180 0.02176 2.37307 D28 1.94098 0.00015 0.00000 -0.00773 -0.00774 1.93324 D29 -0.05414 0.00019 0.00000 -0.00026 -0.00026 -0.05440 D30 -1.26319 -0.00009 0.00000 0.01858 0.01852 -1.24467 D31 -1.67352 -0.00001 0.00000 -0.01094 -0.01098 -1.68449 D32 2.61455 0.00003 0.00000 -0.00347 -0.00350 2.61105 D33 -2.09000 -0.00005 0.00000 0.03210 0.03209 -2.05791 D34 -2.50033 0.00003 0.00000 0.00257 0.00259 -2.49773 D35 1.78774 0.00007 0.00000 0.01004 0.01007 1.79781 D36 -2.62715 -0.00010 0.00000 0.03645 0.03644 -2.59071 D37 -3.03747 -0.00002 0.00000 0.00693 0.00694 -3.03053 D38 1.25059 0.00001 0.00000 0.01439 0.01442 1.26501 D39 3.12804 -0.00022 0.00000 0.03672 0.03669 -3.11845 D40 2.71771 -0.00014 0.00000 0.00720 0.00720 2.72491 D41 0.72259 -0.00011 0.00000 0.01466 0.01468 0.73727 D42 2.13182 0.00008 0.00000 -0.02565 -0.02571 2.10611 D43 -0.03272 -0.00010 0.00000 -0.03126 -0.03121 -0.06393 D44 -2.14881 -0.00002 0.00000 -0.03503 -0.03507 -2.18389 D45 1.96983 -0.00020 0.00000 -0.04064 -0.04058 1.92925 D46 -1.76937 0.00035 0.00000 -0.00150 -0.00158 -1.77094 D47 2.34928 0.00017 0.00000 -0.00711 -0.00708 2.34220 D48 1.12871 0.00001 0.00000 -0.02520 -0.02519 1.10352 D49 -0.98101 -0.00024 0.00000 -0.02525 -0.02523 -1.00624 D50 1.96004 0.00010 0.00000 0.01918 0.01916 1.97920 D51 0.00741 0.00007 0.00000 0.00561 0.00560 0.01300 D52 -2.71512 -0.00002 0.00000 -0.00017 -0.00016 -2.71528 D53 -1.00580 0.00008 0.00000 0.01968 0.01975 -0.98604 D54 -2.95843 0.00005 0.00000 0.00611 0.00619 -2.95224 D55 0.60223 -0.00004 0.00000 0.00033 0.00043 0.60266 D56 -0.37718 -0.00001 0.00000 0.02100 0.02110 -0.35608 D57 -1.10206 0.00001 0.00000 0.01920 0.01931 -1.08274 D58 1.85896 0.00007 0.00000 0.02429 0.02435 1.88331 D59 0.71544 0.00002 0.00000 0.01124 0.01119 0.72663 D60 -0.00943 0.00005 0.00000 0.00943 0.00940 -0.00003 D61 2.95158 0.00011 0.00000 0.01453 0.01444 2.96602 D62 -2.25170 -0.00003 0.00000 0.01044 0.01049 -2.24121 D63 -2.97657 -0.00001 0.00000 0.00863 0.00870 -2.96787 D64 -0.01555 0.00005 0.00000 0.01372 0.01374 -0.00181 D65 1.49154 0.00002 0.00000 -0.00502 -0.00525 1.48629 D66 2.94796 0.00008 0.00000 -0.00380 -0.00391 2.94405 D67 -0.60699 0.00007 0.00000 0.00294 0.00289 -0.60410 D68 -1.46615 -0.00008 0.00000 -0.01120 -0.01133 -1.47748 D69 -0.00972 -0.00002 0.00000 -0.00999 -0.01000 -0.01972 D70 2.71851 -0.00003 0.00000 -0.00325 -0.00319 2.71532 Item Value Threshold Converged? Maximum Force 0.001913 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.061586 0.001800 NO RMS Displacement 0.013628 0.001200 NO Predicted change in Energy=-6.425295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526032 1.171711 0.830741 2 6 0 -0.288282 0.862038 0.298919 3 1 0 -2.090366 0.414627 1.394841 4 1 0 -2.134128 1.967270 0.375806 5 1 0 0.088214 1.410918 -0.576103 6 1 0 0.136486 -0.142791 0.441228 7 6 0 -0.451085 3.298821 2.125751 8 6 0 -1.287073 2.308317 2.603379 9 1 0 -0.829970 4.327304 2.012866 10 1 0 -2.329806 2.541870 2.858428 11 1 0 -0.880669 1.411465 3.095731 12 6 0 0.800084 2.991791 1.585639 13 6 0 1.248916 1.688019 1.508469 14 1 0 1.355426 3.790336 1.067624 15 1 0 2.144524 1.452350 0.916995 16 1 0 0.997767 0.947658 2.284328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382301 0.000000 3 H 1.099935 2.156091 0.000000 4 H 1.099846 2.152811 1.857699 0.000000 5 H 2.154582 1.099401 3.102166 2.480819 0.000000 6 H 2.154901 1.100164 2.485752 3.100374 1.857769 7 C 2.712408 3.049874 3.397064 2.769110 3.339916 8 C 2.119250 2.898249 2.385771 2.407466 3.578526 9 H 3.440886 3.903731 4.156873 3.154450 4.006387 10 H 2.575831 3.679775 2.593180 2.555752 4.349929 11 H 2.367309 2.911177 2.313024 3.045992 3.797513 12 C 3.048504 2.715886 3.877226 3.335107 2.771109 13 C 2.902796 2.123261 3.575646 3.578532 2.401970 14 H 3.900783 3.444940 4.834870 3.997395 3.157419 15 H 3.682278 2.578571 4.386285 4.343372 2.541548 16 H 2.921073 2.367087 3.257587 3.806681 3.037098 6 7 8 9 10 6 H 0.000000 7 C 3.876538 0.000000 8 C 3.565018 1.381341 0.000000 9 H 4.835890 1.101851 2.152663 0.000000 10 H 4.374112 2.153923 1.098585 2.480375 0.000000 11 H 3.239862 2.165067 1.100872 3.110833 1.853140 12 C 3.402300 1.396930 2.420570 2.150162 3.408612 13 C 2.393402 2.421925 2.831049 3.397353 3.919018 14 H 4.165054 2.150512 3.396723 2.440855 4.283291 15 H 2.608265 3.407012 3.918217 4.279475 4.997583 16 H 2.308225 2.766276 2.678373 3.851795 3.734146 11 12 13 14 15 11 H 0.000000 12 C 2.757306 0.000000 13 C 2.670396 1.381023 0.000000 14 H 3.843483 1.102006 2.150680 0.000000 15 H 3.728317 2.150460 1.098860 2.472153 0.000000 16 H 2.098097 2.169268 1.101439 3.112733 1.854552 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462503 -0.679720 -0.253671 2 6 0 1.453179 0.702542 -0.248979 3 1 0 2.007776 -1.231448 0.526156 4 1 0 1.313830 -1.225238 -1.197052 5 1 0 1.295927 1.255492 -1.186103 6 1 0 1.989679 1.254213 0.537269 7 6 0 -1.249553 -0.710140 -0.285072 8 6 0 -0.370699 -1.417366 0.512142 9 1 0 -1.837320 -1.237752 -1.053336 10 1 0 -0.248612 -2.500241 0.372984 11 1 0 -0.079162 -1.043362 1.505643 12 6 0 -1.262411 0.686731 -0.285847 13 6 0 -0.398250 1.413548 0.509255 14 1 0 -1.858362 1.203011 -1.055727 15 1 0 -0.296358 2.497090 0.357441 16 1 0 -0.096012 1.054667 1.505761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771252 3.8537522 2.4503793 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1806985879 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111663957608 A.U. after 12 cycles Convg = 0.7956D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029074 -0.000055077 -0.000858560 2 6 -0.000462271 -0.000350041 -0.000152980 3 1 0.000035602 -0.000270491 -0.000002233 4 1 0.000013933 0.000121485 0.000332232 5 1 0.000011072 0.000114753 -0.000078964 6 1 0.000037208 0.000022992 0.000072223 7 6 -0.000891106 0.000427451 0.000494627 8 6 0.000411216 0.000203807 0.000485937 9 1 -0.000286579 -0.000057275 -0.000039182 10 1 -0.000076619 0.000101755 -0.000003560 11 1 -0.000213752 -0.000159980 0.000032067 12 6 0.000957863 0.000010452 -0.000374906 13 6 0.000198248 -0.000266548 0.000353178 14 1 0.000020782 -0.000037678 -0.000130240 15 1 0.000132244 -0.000279874 0.000220765 16 1 0.000141234 0.000474269 -0.000350404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957863 RMS 0.000322588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001025526 RMS 0.000118678 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04764 0.00088 0.00497 0.00585 0.00777 Eigenvalues --- 0.00891 0.00966 0.01035 0.01089 0.01147 Eigenvalues --- 0.01311 0.01335 0.01401 0.01695 0.01801 Eigenvalues --- 0.01928 0.02075 0.02404 0.02523 0.02577 Eigenvalues --- 0.02852 0.03388 0.03908 0.04867 0.05323 Eigenvalues --- 0.06723 0.07118 0.08500 0.22642 0.22903 Eigenvalues --- 0.25952 0.27630 0.29254 0.33214 0.35163 Eigenvalues --- 0.35522 0.36093 0.39156 0.52585 0.53927 Eigenvalues --- 0.58686 0.63543 Eigenvectors required to have negative eigenvalues: R12 R5 R8 D67 R14 1 0.40400 0.30983 0.23569 0.22736 0.21613 D70 D55 R11 A58 D1 1 0.17383 -0.17032 0.16891 -0.15816 0.14840 RFO step: Lambda0=7.013470927D-06 Lambda=-3.37672266D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00750487 RMS(Int)= 0.00005974 Iteration 2 RMS(Cart)= 0.00004296 RMS(Int)= 0.00003592 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61217 -0.00009 0.00000 0.00161 0.00168 2.61385 R2 2.07858 0.00011 0.00000 0.00104 0.00105 2.07963 R3 2.07841 -0.00003 0.00000 -0.00101 -0.00098 2.07743 R4 5.12571 0.00007 0.00000 0.00134 0.00130 5.12701 R5 4.00480 0.00024 0.00000 0.00233 0.00228 4.00708 R6 4.47357 0.00011 0.00000 0.00320 0.00317 4.47674 R7 5.76084 0.00016 0.00000 -0.00209 -0.00212 5.75871 R8 5.48549 0.00016 0.00000 -0.01467 -0.01476 5.47073 R9 2.07757 0.00004 0.00000 0.00086 0.00088 2.07845 R10 2.07901 0.00000 0.00000 0.00015 0.00015 2.07916 R11 5.13228 0.00006 0.00000 -0.01408 -0.01416 5.11812 R12 4.01238 0.00014 0.00000 -0.01464 -0.01467 3.99772 R13 4.47315 -0.00001 0.00000 0.00324 0.00326 4.47640 R14 4.50845 0.00014 0.00000 0.01471 0.01474 4.52319 R15 5.23286 -0.00015 0.00000 -0.00222 -0.00215 5.23071 R16 4.54945 0.00005 0.00000 -0.01444 -0.01443 4.53502 R17 4.53906 0.00014 0.00000 0.00167 0.00173 4.54079 R18 2.61036 -0.00008 0.00000 0.00133 0.00134 2.61170 R19 2.08220 0.00005 0.00000 -0.00001 -0.00001 2.08218 R20 2.63981 0.00103 0.00000 0.00120 0.00123 2.64104 R21 2.07602 0.00009 0.00000 0.00082 0.00082 2.07684 R22 2.08035 0.00003 0.00000 -0.00017 -0.00014 2.08020 R23 2.60976 0.00019 0.00000 0.00253 0.00262 2.61238 R24 2.08249 0.00004 0.00000 -0.00047 -0.00047 2.08202 R25 2.07655 0.00005 0.00000 0.00001 0.00001 2.07656 R26 2.08142 -0.00048 0.00000 -0.00329 -0.00323 2.07818 A1 2.09731 -0.00005 0.00000 -0.00462 -0.00461 2.09270 A2 2.09206 0.00008 0.00000 0.00423 0.00419 2.09626 A3 1.57531 0.00015 0.00000 -0.00423 -0.00427 1.57103 A4 1.91877 0.00009 0.00000 0.00043 0.00038 1.91915 A5 1.71802 0.00010 0.00000 0.00780 0.00778 1.72580 A6 2.01123 0.00000 0.00000 0.00117 0.00121 2.01244 A7 2.09238 -0.00008 0.00000 0.00599 0.00597 2.09835 A8 1.28585 -0.00010 0.00000 -0.00128 -0.00118 1.28467 A9 2.31234 -0.00001 0.00000 -0.00181 -0.00188 2.31046 A10 2.08651 -0.00009 0.00000 -0.01025 -0.01028 2.07622 A11 2.06375 -0.00010 0.00000 -0.01108 -0.01111 2.05264 A12 1.66337 0.00002 0.00000 0.00477 0.00479 1.66816 A13 2.09031 0.00007 0.00000 0.00867 0.00865 2.09896 A14 0.87073 0.00003 0.00000 0.00127 0.00128 0.87201 A15 0.88949 0.00018 0.00000 0.00103 0.00105 0.89054 A16 0.91047 0.00012 0.00000 0.00066 0.00068 0.91115 A17 1.16095 0.00010 0.00000 0.00074 0.00076 1.16171 A18 1.04094 0.00012 0.00000 0.00271 0.00274 1.04368 A19 1.04488 0.00010 0.00000 0.00273 0.00276 1.04764 A20 2.09557 0.00001 0.00000 -0.00291 -0.00289 2.09267 A21 2.09505 -0.00003 0.00000 -0.00036 -0.00037 2.09468 A22 1.72712 0.00008 0.00000 -0.01016 -0.01016 1.71696 A23 2.01166 0.00002 0.00000 0.00050 0.00047 2.01214 A24 1.41855 -0.00006 0.00000 -0.00324 -0.00322 1.41533 A25 2.05269 -0.00012 0.00000 0.00929 0.00920 2.06189 A26 2.09465 -0.00002 0.00000 0.00425 0.00421 2.09886 A27 1.57289 -0.00007 0.00000 0.00073 0.00074 1.57363 A28 1.28155 0.00000 0.00000 0.00963 0.00968 1.29123 A29 0.87177 -0.00004 0.00000 0.00034 0.00037 0.87214 A30 2.14934 -0.00005 0.00000 -0.00376 -0.00376 2.14558 A31 1.74680 -0.00005 0.00000 -0.00396 -0.00393 1.74287 A32 1.76639 -0.00013 0.00000 0.00370 0.00367 1.77005 A33 2.09051 -0.00002 0.00000 -0.00404 -0.00406 2.08645 A34 2.11547 -0.00015 0.00000 -0.00066 -0.00064 2.11483 A35 2.06409 0.00016 0.00000 0.00411 0.00410 2.06819 A36 1.77337 0.00003 0.00000 0.00109 0.00109 1.77446 A37 0.79593 0.00000 0.00000 0.00036 0.00035 0.79629 A38 2.21152 -0.00003 0.00000 -0.00296 -0.00302 2.20850 A39 1.53756 0.00005 0.00000 0.00871 0.00872 1.54628 A40 1.27051 -0.00011 0.00000 -0.00617 -0.00610 1.26442 A41 1.48165 0.00001 0.00000 -0.00575 -0.00573 1.47593 A42 2.01341 -0.00009 0.00000 0.00021 0.00011 2.01352 A43 2.09701 -0.00015 0.00000 -0.00326 -0.00326 2.09375 A44 2.11226 0.00021 0.00000 0.00530 0.00531 2.11757 A45 2.00398 -0.00002 0.00000 -0.00221 -0.00223 2.00175 A46 2.34725 -0.00004 0.00000 0.00184 0.00182 2.34907 A47 1.56741 -0.00006 0.00000 0.00173 0.00171 1.56912 A48 2.15015 -0.00002 0.00000 -0.00501 -0.00502 2.14514 A49 2.11787 -0.00007 0.00000 -0.00397 -0.00400 2.11387 A50 2.06444 0.00003 0.00000 0.00340 0.00341 2.06785 A51 2.08754 0.00005 0.00000 0.00053 0.00054 2.08808 A52 0.81607 -0.00004 0.00000 0.00158 0.00161 0.81768 A53 2.23359 0.00002 0.00000 0.00619 0.00611 2.23970 A54 1.39685 0.00003 0.00000 -0.00153 -0.00151 1.39534 A55 1.77216 0.00005 0.00000 0.00303 0.00306 1.77522 A56 1.57115 -0.00012 0.00000 -0.00971 -0.00974 1.56141 A57 1.47261 0.00008 0.00000 0.01130 0.01138 1.48399 A58 2.00820 0.00004 0.00000 0.01189 0.01181 2.02001 A59 2.09143 -0.00001 0.00000 0.00352 0.00346 2.09490 A60 2.11895 0.00006 0.00000 -0.00433 -0.00432 2.11462 A61 2.00516 -0.00005 0.00000 -0.00359 -0.00360 2.00157 D1 2.69780 0.00004 0.00000 0.00380 0.00382 2.70162 D2 -0.00275 0.00002 0.00000 0.01083 0.01082 0.00808 D3 -1.32870 -0.00003 0.00000 0.00536 0.00532 -1.32338 D4 0.00164 -0.00001 0.00000 0.00150 0.00149 0.00313 D5 -2.69891 -0.00003 0.00000 0.00852 0.00850 -2.69041 D6 2.25833 -0.00008 0.00000 0.00306 0.00299 2.26132 D7 -1.39718 0.00003 0.00000 0.00621 0.00620 -1.39098 D8 2.18546 0.00000 0.00000 0.01323 0.01320 2.19866 D9 0.85952 -0.00005 0.00000 0.00777 0.00769 0.86721 D10 -1.80463 -0.00001 0.00000 0.01010 0.01012 -1.79451 D11 1.77801 -0.00003 0.00000 0.01712 0.01712 1.79513 D12 0.45206 -0.00008 0.00000 0.01166 0.01162 0.46368 D13 -2.25953 -0.00002 0.00000 0.00667 0.00673 -2.25280 D14 1.32311 -0.00004 0.00000 0.01370 0.01374 1.33684 D15 -0.00284 -0.00009 0.00000 0.00823 0.00823 0.00539 D16 2.17425 0.00007 0.00000 -0.00784 -0.00782 2.16643 D17 -1.91672 0.00007 0.00000 -0.01401 -0.01405 -1.93077 D18 -2.34901 0.00006 0.00000 0.00586 0.00588 -2.34313 D19 2.52611 0.00007 0.00000 0.00343 0.00344 2.52954 D20 3.06650 -0.00001 0.00000 -0.01544 -0.01546 3.05104 D21 2.60075 0.00000 0.00000 -0.00346 -0.00346 2.59729 D22 3.06094 0.00001 0.00000 -0.00239 -0.00239 3.05855 D23 -3.07969 -0.00012 0.00000 -0.02641 -0.02641 -3.10610 D24 -0.78051 -0.00010 0.00000 -0.01993 -0.01990 -0.80041 D25 -2.30510 0.00000 0.00000 -0.00512 -0.00514 -2.31024 D26 -2.87076 0.00006 0.00000 -0.00326 -0.00327 -2.87403 D27 2.37307 0.00000 0.00000 0.00181 0.00184 2.37491 D28 1.93324 -0.00011 0.00000 -0.02631 -0.02629 1.90696 D29 -0.05440 -0.00007 0.00000 -0.02148 -0.02144 -0.07584 D30 -1.24467 -0.00004 0.00000 0.00116 0.00113 -1.24355 D31 -1.68449 -0.00015 0.00000 -0.02696 -0.02700 -1.71150 D32 2.61105 -0.00011 0.00000 -0.02213 -0.02215 2.58889 D33 -2.05791 0.00001 0.00000 0.01715 0.01713 -2.04078 D34 -2.49773 -0.00010 0.00000 -0.01098 -0.01100 -2.50873 D35 1.79781 -0.00006 0.00000 -0.00615 -0.00615 1.79166 D36 -2.59071 0.00004 0.00000 0.01694 0.01693 -2.57378 D37 -3.03053 -0.00008 0.00000 -0.01118 -0.01120 -3.04173 D38 1.26501 -0.00004 0.00000 -0.00635 -0.00635 1.25866 D39 -3.11845 0.00007 0.00000 0.01736 0.01734 -3.10111 D40 2.72491 -0.00004 0.00000 -0.01076 -0.01079 2.71413 D41 0.73727 0.00000 0.00000 -0.00593 -0.00594 0.73133 D42 2.10611 0.00001 0.00000 -0.01350 -0.01350 2.09261 D43 -0.06393 0.00003 0.00000 -0.01698 -0.01696 -0.08090 D44 -2.18389 0.00000 0.00000 -0.01436 -0.01439 -2.19828 D45 1.92925 0.00002 0.00000 -0.01785 -0.01786 1.91139 D46 -1.77094 -0.00005 0.00000 0.00694 0.00692 -1.76402 D47 2.34220 -0.00003 0.00000 0.00346 0.00346 2.34565 D48 1.10352 -0.00004 0.00000 -0.02327 -0.02319 1.08033 D49 -1.00624 0.00000 0.00000 -0.01291 -0.01290 -1.01915 D50 1.97920 -0.00008 0.00000 0.00568 0.00565 1.98485 D51 0.01300 0.00002 0.00000 -0.00172 -0.00171 0.01130 D52 -2.71528 -0.00009 0.00000 -0.00071 -0.00069 -2.71597 D53 -0.98604 -0.00004 0.00000 0.00919 0.00917 -0.97687 D54 -2.95224 0.00006 0.00000 0.00180 0.00182 -2.95043 D55 0.60266 -0.00004 0.00000 0.00281 0.00283 0.60549 D56 -0.35608 0.00002 0.00000 0.00824 0.00828 -0.34780 D57 -1.08274 -0.00005 0.00000 0.00499 0.00503 -1.07771 D58 1.88331 -0.00003 0.00000 0.00479 0.00481 1.88812 D59 0.72663 0.00004 0.00000 0.00483 0.00482 0.73144 D60 -0.00003 -0.00003 0.00000 0.00158 0.00157 0.00154 D61 2.96602 -0.00002 0.00000 0.00137 0.00135 2.96737 D62 -2.24121 0.00010 0.00000 0.00908 0.00910 -2.23211 D63 -2.96787 0.00003 0.00000 0.00583 0.00585 -2.96202 D64 -0.00181 0.00005 0.00000 0.00563 0.00563 0.00381 D65 1.48629 0.00003 0.00000 0.00411 0.00402 1.49031 D66 2.94405 0.00005 0.00000 0.01132 0.01129 2.95534 D67 -0.60410 0.00005 0.00000 -0.00209 -0.00209 -0.60618 D68 -1.47748 0.00003 0.00000 0.00404 0.00397 -1.47351 D69 -0.01972 0.00004 0.00000 0.01125 0.01125 -0.00848 D70 2.71532 0.00005 0.00000 -0.00216 -0.00213 2.71318 Item Value Threshold Converged? Maximum Force 0.001026 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.034892 0.001800 NO RMS Displacement 0.007510 0.001200 NO Predicted change in Energy=-1.356667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523528 1.168148 0.833735 2 6 0 -0.285093 0.869839 0.294748 3 1 0 -2.075954 0.400915 1.396997 4 1 0 -2.141830 1.961073 0.389336 5 1 0 0.082194 1.429320 -0.578059 6 1 0 0.143183 -0.135509 0.422763 7 6 0 -0.449664 3.300334 2.122722 8 6 0 -1.286219 2.311073 2.603971 9 1 0 -0.833147 4.326611 2.005424 10 1 0 -2.329060 2.548925 2.856463 11 1 0 -0.885487 1.414793 3.101813 12 6 0 0.801497 2.990193 1.582691 13 6 0 1.243967 1.682525 1.510008 14 1 0 1.360604 3.784274 1.062397 15 1 0 2.144167 1.438066 0.929158 16 1 0 0.988378 0.951125 2.290475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383190 0.000000 3 H 1.100493 2.154536 0.000000 4 H 1.099326 2.155739 1.858444 0.000000 5 H 2.154000 1.099868 3.100978 2.482921 0.000000 6 H 2.155538 1.100243 2.482227 3.101300 1.858509 7 C 2.713096 3.045633 3.402665 2.767972 3.328330 8 C 2.120456 2.900331 2.393569 2.399829 3.574263 9 H 3.438804 3.895645 4.162433 3.149629 3.988299 10 H 2.578150 3.682325 2.609224 2.543096 4.343224 11 H 2.368989 2.921825 2.313343 3.038807 3.805006 12 C 3.047380 2.708391 3.875380 3.338617 2.760899 13 C 2.894988 2.115500 3.560501 3.577306 2.402884 14 H 3.900592 3.433881 4.834150 4.005511 3.141852 15 H 3.678851 2.574231 4.370809 4.351404 2.554117 16 H 2.911849 2.368811 3.239007 3.799017 3.046035 6 7 8 9 10 6 H 0.000000 7 C 3.878962 0.000000 8 C 3.575839 1.382050 0.000000 9 H 4.834103 1.101845 2.150796 0.000000 10 H 4.386464 2.152932 1.099019 2.474306 0.000000 11 H 3.261733 2.168831 1.100796 3.111831 1.852121 12 C 3.398356 1.397579 2.421317 2.153318 3.408460 13 C 2.387274 2.420973 2.827307 3.398680 3.915368 14 H 4.154028 2.153035 3.398888 2.448668 4.284668 15 H 2.595479 3.408899 3.915953 4.285608 4.995825 16 H 2.320232 2.759510 2.668620 3.846182 3.725413 11 12 13 14 15 11 H 0.000000 12 C 2.763247 0.000000 13 C 2.672096 1.382410 0.000000 14 H 3.849491 1.101758 2.152047 0.000000 15 H 3.728240 2.153825 1.098866 2.477178 0.000000 16 H 2.093951 2.166491 1.099728 3.110219 1.850984 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450233 -0.704735 -0.249125 2 6 0 1.460429 0.678403 -0.255467 3 1 0 1.989148 -1.253752 0.537790 4 1 0 1.292422 -1.259318 -1.185102 5 1 0 1.307385 1.223522 -1.198405 6 1 0 2.013012 1.228302 0.520933 7 6 0 -1.262516 -0.685557 -0.288019 8 6 0 -0.399063 -1.411472 0.510453 9 1 0 -1.854218 -1.203729 -1.059672 10 1 0 -0.298764 -2.496304 0.365811 11 1 0 -0.101525 -1.050984 1.507083 12 6 0 -1.247585 0.711940 -0.285730 13 6 0 -0.366890 1.415650 0.514412 14 1 0 -1.831051 1.244821 -1.053503 15 1 0 -0.245486 2.499222 0.377886 16 1 0 -0.078569 1.042841 1.508034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772760 3.8597077 2.4552134 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2072491461 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111658440085 A.U. after 13 cycles Convg = 0.6110D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081930 -0.000041870 0.000807747 2 6 0.000408889 0.000308220 -0.000028754 3 1 -0.000017427 0.000149754 -0.000137870 4 1 -0.000033585 0.000053851 -0.000184587 5 1 0.000032473 -0.000132593 0.000027182 6 1 -0.000064939 -0.000026594 -0.000004845 7 6 0.000378604 -0.000146525 -0.000291907 8 6 -0.000237951 -0.000403858 -0.000240629 9 1 0.000206787 0.000054822 -0.000016233 10 1 0.000054336 -0.000020316 -0.000030967 11 1 0.000091969 0.000109067 -0.000010053 12 6 -0.000403393 0.000163611 0.000251312 13 6 -0.000021189 0.000395115 -0.000477784 14 1 -0.000092280 0.000031836 -0.000009579 15 1 -0.000013705 0.000082448 -0.000155513 16 1 -0.000206661 -0.000576967 0.000502480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807747 RMS 0.000247189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000604611 RMS 0.000083396 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04813 0.00079 0.00507 0.00587 0.00799 Eigenvalues --- 0.00907 0.00975 0.01018 0.01109 0.01148 Eigenvalues --- 0.01320 0.01338 0.01404 0.01696 0.01817 Eigenvalues --- 0.01941 0.02076 0.02444 0.02526 0.02574 Eigenvalues --- 0.02858 0.03393 0.03920 0.04886 0.05334 Eigenvalues --- 0.06739 0.07120 0.08517 0.22749 0.22927 Eigenvalues --- 0.25970 0.27662 0.29277 0.33251 0.35164 Eigenvalues --- 0.35525 0.36098 0.39246 0.52610 0.53949 Eigenvalues --- 0.58706 0.63517 Eigenvectors required to have negative eigenvalues: R12 R5 R8 D67 R14 1 0.40495 0.31191 0.23841 0.22427 0.21402 D55 D70 R11 A58 D52 1 -0.17363 0.17268 0.17082 -0.15709 -0.14748 RFO step: Lambda0=2.824941714D-06 Lambda=-1.03881585D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00392541 RMS(Int)= 0.00001656 Iteration 2 RMS(Cart)= 0.00001237 RMS(Int)= 0.00000919 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61385 0.00015 0.00000 -0.00046 -0.00044 2.61341 R2 2.07963 -0.00011 0.00000 -0.00057 -0.00057 2.07906 R3 2.07743 0.00011 0.00000 0.00051 0.00051 2.07794 R4 5.12701 -0.00003 0.00000 -0.00336 -0.00337 5.12364 R5 4.00708 -0.00017 0.00000 -0.00213 -0.00214 4.00494 R6 4.47674 -0.00007 0.00000 -0.00047 -0.00048 4.47626 R7 5.75871 -0.00005 0.00000 -0.00149 -0.00150 5.75722 R8 5.47073 -0.00004 0.00000 0.00583 0.00580 5.47654 R9 2.07845 0.00000 0.00000 -0.00035 -0.00034 2.07811 R10 2.07916 0.00000 0.00000 0.00005 0.00005 2.07920 R11 5.11812 -0.00001 0.00000 0.00479 0.00477 5.12289 R12 3.99772 -0.00012 0.00000 0.00527 0.00527 4.00299 R13 4.47640 0.00008 0.00000 -0.00078 -0.00078 4.47563 R14 4.52319 -0.00011 0.00000 -0.00539 -0.00538 4.51781 R15 5.23071 0.00005 0.00000 -0.00584 -0.00582 5.22489 R16 4.53502 -0.00004 0.00000 0.00411 0.00412 4.53914 R17 4.54079 -0.00013 0.00000 -0.00278 -0.00276 4.53803 R18 2.61170 0.00016 0.00000 -0.00022 -0.00021 2.61148 R19 2.08218 -0.00002 0.00000 0.00000 0.00000 2.08218 R20 2.64104 -0.00052 0.00000 -0.00014 -0.00013 2.64091 R21 2.07684 -0.00006 0.00000 -0.00020 -0.00020 2.07665 R22 2.08020 -0.00003 0.00000 -0.00005 -0.00004 2.08016 R23 2.61238 -0.00001 0.00000 -0.00075 -0.00073 2.61164 R24 2.08202 -0.00002 0.00000 0.00014 0.00014 2.08216 R25 2.07656 0.00005 0.00000 0.00001 0.00001 2.07657 R26 2.07818 0.00060 0.00000 0.00182 0.00183 2.08001 A1 2.09270 0.00002 0.00000 0.00126 0.00126 2.09396 A2 2.09626 -0.00003 0.00000 -0.00123 -0.00124 2.09502 A3 1.57103 -0.00008 0.00000 0.00247 0.00246 1.57349 A4 1.91915 -0.00004 0.00000 -0.00039 -0.00041 1.91874 A5 1.72580 -0.00005 0.00000 -0.00429 -0.00430 1.72150 A6 2.01244 -0.00001 0.00000 -0.00047 -0.00046 2.01199 A7 2.09835 0.00009 0.00000 -0.00077 -0.00078 2.09757 A8 1.28467 0.00007 0.00000 0.00214 0.00216 1.28683 A9 2.31046 0.00005 0.00000 0.00361 0.00359 2.31405 A10 2.07622 0.00008 0.00000 0.00651 0.00651 2.08273 A11 2.05264 0.00004 0.00000 0.00427 0.00426 2.05690 A12 1.66816 -0.00004 0.00000 -0.00446 -0.00446 1.66370 A13 2.09896 -0.00005 0.00000 -0.00566 -0.00567 2.09329 A14 0.87201 0.00001 0.00000 0.00011 0.00012 0.87213 A15 0.89054 -0.00008 0.00000 -0.00023 -0.00023 0.89031 A16 0.91115 -0.00005 0.00000 0.00029 0.00030 0.91145 A17 1.16171 -0.00003 0.00000 -0.00042 -0.00042 1.16129 A18 1.04368 -0.00003 0.00000 -0.00030 -0.00030 1.04339 A19 1.04764 -0.00002 0.00000 -0.00113 -0.00112 1.04651 A20 2.09267 0.00001 0.00000 0.00200 0.00200 2.09468 A21 2.09468 -0.00001 0.00000 -0.00073 -0.00073 2.09395 A22 1.71696 -0.00007 0.00000 0.00480 0.00480 1.72176 A23 2.01214 -0.00001 0.00000 -0.00036 -0.00036 2.01177 A24 1.41533 0.00002 0.00000 0.00166 0.00167 1.41700 A25 2.06189 0.00012 0.00000 -0.00463 -0.00465 2.05724 A26 2.09886 0.00005 0.00000 -0.00042 -0.00043 2.09843 A27 1.57363 0.00006 0.00000 0.00087 0.00087 1.57451 A28 1.29123 -0.00003 0.00000 -0.00363 -0.00362 1.28762 A29 0.87214 0.00010 0.00000 0.00001 0.00002 0.87216 A30 2.14558 0.00004 0.00000 0.00026 0.00026 2.14584 A31 1.74287 0.00002 0.00000 -0.00009 -0.00008 1.74279 A32 1.77005 0.00009 0.00000 -0.00196 -0.00198 1.76808 A33 2.08645 0.00006 0.00000 0.00168 0.00167 2.08812 A34 2.11483 0.00006 0.00000 0.00014 0.00014 2.11497 A35 2.06819 -0.00011 0.00000 -0.00169 -0.00169 2.06650 A36 1.77446 -0.00002 0.00000 -0.00037 -0.00037 1.77408 A37 0.79629 0.00001 0.00000 -0.00003 -0.00003 0.79626 A38 2.20850 -0.00001 0.00000 0.00036 0.00033 2.20883 A39 1.54628 -0.00002 0.00000 -0.00421 -0.00420 1.54208 A40 1.26442 0.00008 0.00000 0.00422 0.00423 1.26865 A41 1.47593 -0.00002 0.00000 0.00294 0.00295 1.47887 A42 2.01352 0.00009 0.00000 0.00148 0.00145 2.01497 A43 2.09375 0.00005 0.00000 0.00048 0.00048 2.09423 A44 2.11757 -0.00008 0.00000 -0.00111 -0.00110 2.11647 A45 2.00175 0.00001 0.00000 0.00074 0.00073 2.00249 A46 2.34907 0.00001 0.00000 -0.00325 -0.00326 2.34581 A47 1.56912 0.00004 0.00000 -0.00070 -0.00071 1.56840 A48 2.14514 0.00000 0.00000 0.00054 0.00054 2.14568 A49 2.11387 0.00004 0.00000 0.00100 0.00099 2.11486 A50 2.06785 -0.00002 0.00000 -0.00120 -0.00120 2.06665 A51 2.08808 -0.00003 0.00000 0.00003 0.00003 2.08811 A52 0.81768 0.00004 0.00000 -0.00027 -0.00027 0.81741 A53 2.23970 0.00000 0.00000 -0.00219 -0.00220 2.23749 A54 1.39534 -0.00004 0.00000 0.00165 0.00166 1.39700 A55 1.77522 -0.00004 0.00000 -0.00100 -0.00099 1.77423 A56 1.56141 0.00007 0.00000 0.00459 0.00459 1.56600 A57 1.48399 -0.00006 0.00000 -0.00515 -0.00513 1.47886 A58 2.02001 -0.00003 0.00000 -0.00423 -0.00426 2.01575 A59 2.09490 0.00002 0.00000 -0.00068 -0.00069 2.09421 A60 2.11462 -0.00003 0.00000 0.00139 0.00139 2.11602 A61 2.00157 0.00003 0.00000 0.00092 0.00092 2.00249 D1 2.70162 -0.00006 0.00000 -0.00508 -0.00508 2.69654 D2 0.00808 -0.00004 0.00000 -0.00728 -0.00728 0.00079 D3 -1.32338 0.00004 0.00000 -0.00577 -0.00577 -1.32915 D4 0.00313 -0.00002 0.00000 -0.00384 -0.00384 -0.00071 D5 -2.69041 0.00001 0.00000 -0.00604 -0.00605 -2.69646 D6 2.26132 0.00009 0.00000 -0.00452 -0.00454 2.25678 D7 -1.39098 0.00000 0.00000 -0.00377 -0.00377 -1.39475 D8 2.19866 0.00002 0.00000 -0.00597 -0.00598 2.19269 D9 0.86721 0.00010 0.00000 -0.00445 -0.00447 0.86274 D10 -1.79451 -0.00001 0.00000 -0.00692 -0.00691 -1.80143 D11 1.79513 0.00001 0.00000 -0.00912 -0.00912 1.78601 D12 0.46368 0.00009 0.00000 -0.00760 -0.00761 0.45607 D13 -2.25280 -0.00001 0.00000 -0.00496 -0.00495 -2.25775 D14 1.33684 0.00002 0.00000 -0.00716 -0.00715 1.32969 D15 0.00539 0.00010 0.00000 -0.00565 -0.00564 -0.00026 D16 2.16643 -0.00005 0.00000 0.00513 0.00513 2.17156 D17 -1.93077 -0.00004 0.00000 0.00812 0.00811 -1.92266 D18 -2.34313 -0.00005 0.00000 -0.00266 -0.00265 -2.34578 D19 2.52954 -0.00006 0.00000 -0.00108 -0.00108 2.52847 D20 3.05104 0.00001 0.00000 0.00853 0.00852 3.05956 D21 2.59729 -0.00003 0.00000 0.00046 0.00046 2.59775 D22 3.05855 -0.00003 0.00000 0.00075 0.00075 3.05930 D23 -3.10610 0.00006 0.00000 0.01164 0.01165 -3.09445 D24 -0.80041 0.00005 0.00000 0.00843 0.00842 -0.79199 D25 -2.31024 -0.00002 0.00000 0.00089 0.00088 -2.30936 D26 -2.87403 -0.00003 0.00000 0.00062 0.00061 -2.87341 D27 2.37491 -0.00005 0.00000 -0.00410 -0.00409 2.37081 D28 1.90696 0.00002 0.00000 0.00878 0.00878 1.91574 D29 -0.07584 0.00001 0.00000 0.00664 0.00664 -0.06920 D30 -1.24355 0.00000 0.00000 -0.00328 -0.00329 -1.24684 D31 -1.71150 0.00007 0.00000 0.00959 0.00958 -1.70191 D32 2.58889 0.00007 0.00000 0.00745 0.00744 2.59634 D33 -2.04078 -0.00001 0.00000 -0.00961 -0.00961 -2.05039 D34 -2.50873 0.00006 0.00000 0.00327 0.00326 -2.50547 D35 1.79166 0.00005 0.00000 0.00113 0.00113 1.79278 D36 -2.57378 -0.00005 0.00000 -0.01040 -0.01041 -2.58419 D37 -3.04173 0.00002 0.00000 0.00247 0.00247 -3.03926 D38 1.25866 0.00002 0.00000 0.00033 0.00033 1.25899 D39 -3.10111 -0.00006 0.00000 -0.01049 -0.01049 -3.11160 D40 2.71413 0.00001 0.00000 0.00239 0.00238 2.71651 D41 0.73133 0.00001 0.00000 0.00024 0.00024 0.73157 D42 2.09261 0.00002 0.00000 0.00898 0.00898 2.10159 D43 -0.08090 0.00001 0.00000 0.01081 0.01082 -0.07008 D44 -2.19828 0.00003 0.00000 0.00947 0.00946 -2.18882 D45 1.91139 0.00002 0.00000 0.01130 0.01130 1.92270 D46 -1.76402 0.00007 0.00000 -0.00169 -0.00170 -1.76572 D47 2.34565 0.00006 0.00000 0.00014 0.00014 2.34580 D48 1.08033 0.00004 0.00000 0.01084 0.01085 1.09117 D49 -1.01915 0.00003 0.00000 0.00728 0.00728 -1.01187 D50 1.98485 0.00001 0.00000 -0.00569 -0.00570 1.97916 D51 0.01130 0.00000 0.00000 0.00004 0.00004 0.01134 D52 -2.71597 0.00005 0.00000 -0.00044 -0.00044 -2.71641 D53 -0.97687 -0.00002 0.00000 -0.00632 -0.00632 -0.98320 D54 -2.95043 -0.00003 0.00000 -0.00059 -0.00059 -2.95101 D55 0.60549 0.00003 0.00000 -0.00107 -0.00106 0.60443 D56 -0.34780 -0.00003 0.00000 -0.00546 -0.00545 -0.35326 D57 -1.07771 0.00002 0.00000 -0.00468 -0.00467 -1.08238 D58 1.88812 -0.00001 0.00000 -0.00579 -0.00579 1.88233 D59 0.73144 -0.00003 0.00000 -0.00249 -0.00250 0.72895 D60 0.00154 0.00003 0.00000 -0.00171 -0.00172 -0.00017 D61 2.96737 0.00000 0.00000 -0.00283 -0.00283 2.96454 D62 -2.23211 -0.00007 0.00000 -0.00346 -0.00345 -2.23556 D63 -2.96202 -0.00002 0.00000 -0.00267 -0.00267 -2.96469 D64 0.00381 -0.00004 0.00000 -0.00379 -0.00379 0.00002 D65 1.49031 -0.00001 0.00000 -0.00007 -0.00009 1.49022 D66 2.95534 -0.00004 0.00000 -0.00330 -0.00331 2.95204 D67 -0.60618 -0.00001 0.00000 0.00143 0.00143 -0.60475 D68 -1.47351 0.00002 0.00000 0.00118 0.00116 -1.47235 D69 -0.00848 -0.00002 0.00000 -0.00205 -0.00206 -0.01053 D70 2.71318 0.00002 0.00000 0.00267 0.00268 2.71586 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.018355 0.001800 NO RMS Displacement 0.003924 0.001200 NO Predicted change in Energy=-3.796353D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524402 1.171263 0.832068 2 6 0 -0.286048 0.866485 0.297124 3 1 0 -2.083697 0.407954 1.393290 4 1 0 -2.136619 1.967319 0.384185 5 1 0 0.086848 1.419747 -0.577042 6 1 0 0.138752 -0.139404 0.432477 7 6 0 -0.450611 3.299259 2.124281 8 6 0 -1.285883 2.308534 2.604424 9 1 0 -0.833303 4.326032 2.008779 10 1 0 -2.328617 2.544609 2.858560 11 1 0 -0.882846 1.411806 3.099545 12 6 0 0.800482 2.991348 1.582999 13 6 0 1.246174 1.685250 1.509175 14 1 0 1.356282 3.787068 1.061511 15 1 0 2.144681 1.443718 0.924479 16 1 0 0.992814 0.950718 2.288790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382959 0.000000 3 H 1.100192 2.154849 0.000000 4 H 1.099597 2.155000 1.858148 0.000000 5 H 2.154869 1.099689 3.101160 2.483464 0.000000 6 H 2.154902 1.100267 2.482346 3.101278 1.858163 7 C 2.711311 3.046961 3.400142 2.764891 3.334452 8 C 2.119321 2.898760 2.390723 2.402007 3.577157 9 H 3.437271 3.898425 4.158564 3.146660 3.997454 10 H 2.576724 3.680916 2.602364 2.548070 4.347774 11 H 2.368735 2.916694 2.315398 3.041993 3.802323 12 C 3.046587 2.710916 3.876649 3.333519 2.764956 13 C 2.898059 2.118289 3.568327 3.576095 2.401422 14 H 3.897874 3.436763 4.833420 3.996325 3.146511 15 H 3.680345 2.575891 4.378558 4.346907 2.547512 16 H 2.916685 2.368399 3.249836 3.801887 3.041998 6 7 8 9 10 6 H 0.000000 7 C 3.877364 0.000000 8 C 3.569221 1.381938 0.000000 9 H 4.834225 1.101842 2.151725 0.000000 10 H 4.379237 2.153037 1.098913 2.476199 0.000000 11 H 3.250103 2.168051 1.100775 3.112063 1.852450 12 C 3.400470 1.397508 2.421253 2.152190 3.408503 13 C 2.390611 2.421252 2.828316 3.398170 3.916436 14 H 4.158755 2.152278 3.398188 2.445829 4.283873 15 H 2.602324 3.408533 3.916490 4.283903 4.996301 16 H 2.315963 2.761554 2.671282 3.847837 3.727872 11 12 13 14 15 11 H 0.000000 12 C 2.761967 0.000000 13 C 2.671475 1.382022 0.000000 14 H 3.848266 1.101831 2.151782 0.000000 15 H 3.727982 2.153063 1.098873 2.476215 0.000000 16 H 2.094762 2.167788 1.100694 3.111784 1.852347 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453974 -0.695138 -0.252447 2 6 0 1.457532 0.687816 -0.251935 3 1 0 1.997369 -1.246510 0.529303 4 1 0 1.296965 -1.244779 -1.191786 5 1 0 1.303977 1.238675 -1.191238 6 1 0 2.004418 1.235826 0.529851 7 6 0 -1.257123 -0.695450 -0.286527 8 6 0 -0.387468 -1.413308 0.512305 9 1 0 -1.846688 -1.217930 -1.056906 10 1 0 -0.278989 -2.497571 0.370118 11 1 0 -0.091785 -1.047439 1.507501 12 6 0 -1.253124 0.702053 -0.286665 13 6 0 -0.379405 1.414996 0.512278 14 1 0 -1.839653 1.227890 -1.057062 15 1 0 -0.265350 2.498712 0.370600 16 1 0 -0.086570 1.047317 1.507561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765867 3.8589180 2.4544168 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2018270579 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654649891 A.U. after 12 cycles Convg = 0.7511D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046142 0.000089688 0.000194044 2 6 0.000176091 0.000023479 -0.000030518 3 1 -0.000034119 -0.000025612 -0.000010347 4 1 0.000007671 -0.000002315 -0.000044755 5 1 -0.000038518 -0.000011496 0.000004793 6 1 -0.000006168 0.000010775 -0.000004595 7 6 0.000151650 -0.000038588 -0.000083022 8 6 -0.000049818 -0.000075778 -0.000094659 9 1 0.000013494 -0.000002452 0.000004798 10 1 0.000012928 -0.000000898 -0.000001578 11 1 0.000023410 0.000032064 0.000006449 12 6 -0.000128414 0.000004840 0.000075789 13 6 -0.000061217 0.000028151 -0.000054996 14 1 -0.000014788 0.000006258 0.000014190 15 1 0.000005023 -0.000005808 -0.000028464 16 1 -0.000011082 -0.000032306 0.000052871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194044 RMS 0.000059826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000147333 RMS 0.000018456 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 25 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04929 0.00097 0.00518 0.00591 0.00810 Eigenvalues --- 0.00898 0.00976 0.01017 0.01125 0.01148 Eigenvalues --- 0.01324 0.01337 0.01407 0.01695 0.01827 Eigenvalues --- 0.01932 0.02077 0.02458 0.02543 0.02581 Eigenvalues --- 0.02863 0.03384 0.03921 0.04881 0.05333 Eigenvalues --- 0.06751 0.07134 0.08528 0.22809 0.22998 Eigenvalues --- 0.26001 0.27694 0.29299 0.33278 0.35165 Eigenvalues --- 0.35526 0.36101 0.39318 0.52627 0.53955 Eigenvalues --- 0.58741 0.63539 Eigenvectors required to have negative eigenvalues: R12 R5 R8 D67 R14 1 0.40656 0.31234 0.24153 0.22126 0.21145 D55 D70 R11 A58 R17 1 -0.17381 0.17066 0.16881 -0.15658 0.14919 RFO step: Lambda0=2.669325174D-07 Lambda=-2.80643012D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020716 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61341 0.00008 0.00000 -0.00007 -0.00007 2.61334 R2 2.07906 0.00003 0.00000 0.00007 0.00007 2.07913 R3 2.07794 0.00001 0.00000 0.00006 0.00006 2.07800 R4 5.12364 -0.00002 0.00000 0.00000 0.00000 5.12363 R5 4.00494 -0.00005 0.00000 -0.00003 -0.00003 4.00491 R6 4.47626 -0.00001 0.00000 0.00015 0.00015 4.47641 R7 5.75722 -0.00002 0.00000 0.00060 0.00060 5.75781 R8 5.47654 -0.00001 0.00000 0.00132 0.00132 5.47786 R9 2.07811 -0.00002 0.00000 -0.00008 -0.00008 2.07803 R10 2.07920 -0.00001 0.00000 -0.00010 -0.00010 2.07910 R11 5.12289 -0.00001 0.00000 0.00083 0.00083 5.12372 R12 4.00299 -0.00004 0.00000 0.00175 0.00175 4.00474 R13 4.47563 0.00001 0.00000 0.00068 0.00068 4.47631 R14 4.51781 -0.00001 0.00000 -0.00001 -0.00001 4.51781 R15 5.22489 0.00001 0.00000 0.00032 0.00032 5.22521 R16 4.53914 -0.00002 0.00000 0.00055 0.00055 4.53969 R17 4.53803 -0.00001 0.00000 0.00145 0.00145 4.53948 R18 2.61148 0.00002 0.00000 -0.00015 -0.00016 2.61133 R19 2.08218 -0.00001 0.00000 0.00001 0.00001 2.08219 R20 2.64091 -0.00015 0.00000 -0.00007 -0.00007 2.64084 R21 2.07665 -0.00001 0.00000 -0.00005 -0.00005 2.07659 R22 2.08016 -0.00001 0.00000 -0.00001 -0.00001 2.08015 R23 2.61164 -0.00001 0.00000 -0.00022 -0.00022 2.61143 R24 2.08216 -0.00001 0.00000 0.00002 0.00002 2.08218 R25 2.07657 0.00002 0.00000 0.00002 0.00002 2.07659 R26 2.08001 0.00004 0.00000 0.00011 0.00011 2.08012 A1 2.09396 0.00001 0.00000 0.00030 0.00030 2.09427 A2 2.09502 -0.00002 0.00000 -0.00052 -0.00052 2.09450 A3 1.57349 -0.00002 0.00000 0.00005 0.00005 1.57354 A4 1.91874 -0.00001 0.00000 0.00008 0.00008 1.91883 A5 1.72150 -0.00001 0.00000 0.00004 0.00004 1.72154 A6 2.01199 0.00000 0.00000 0.00006 0.00006 2.01205 A7 2.09757 0.00002 0.00000 -0.00003 -0.00003 2.09753 A8 1.28683 0.00002 0.00000 0.00018 0.00018 1.28701 A9 2.31405 0.00000 0.00000 0.00001 0.00001 2.31406 A10 2.08273 0.00001 0.00000 0.00021 0.00021 2.08294 A11 2.05690 0.00002 0.00000 0.00034 0.00034 2.05724 A12 1.66370 0.00000 0.00000 -0.00001 -0.00001 1.66369 A13 2.09329 -0.00001 0.00000 -0.00020 -0.00020 2.09309 A14 0.87213 0.00000 0.00000 -0.00012 -0.00012 0.87201 A15 0.89031 -0.00002 0.00000 -0.00014 -0.00014 0.89017 A16 0.91145 -0.00002 0.00000 -0.00011 -0.00011 0.91133 A17 1.16129 -0.00001 0.00000 -0.00014 -0.00014 1.16115 A18 1.04339 -0.00002 0.00000 -0.00023 -0.00023 1.04316 A19 1.04651 -0.00001 0.00000 -0.00020 -0.00020 1.04631 A20 2.09468 -0.00001 0.00000 -0.00024 -0.00024 2.09444 A21 2.09395 0.00000 0.00000 0.00025 0.00025 2.09420 A22 1.72176 -0.00003 0.00000 -0.00004 -0.00004 1.72171 A23 2.01177 0.00001 0.00000 0.00030 0.00030 2.01207 A24 1.41700 0.00002 0.00000 -0.00011 -0.00011 1.41688 A25 2.05724 0.00003 0.00000 -0.00007 -0.00007 2.05717 A26 2.09843 0.00001 0.00000 -0.00065 -0.00065 2.09778 A27 1.57451 0.00001 0.00000 -0.00053 -0.00053 1.57398 A28 1.28762 0.00000 0.00000 -0.00047 -0.00047 1.28714 A29 0.87216 0.00000 0.00000 -0.00015 -0.00015 0.87201 A30 2.14584 0.00000 0.00000 -0.00013 -0.00013 2.14571 A31 1.74279 0.00000 0.00000 -0.00012 -0.00012 1.74267 A32 1.76808 0.00002 0.00000 0.00015 0.00015 1.76823 A33 2.08812 0.00000 0.00000 0.00001 0.00001 2.08813 A34 2.11497 0.00002 0.00000 0.00013 0.00013 2.11510 A35 2.06650 -0.00001 0.00000 -0.00012 -0.00012 2.06637 A36 1.77408 0.00000 0.00000 -0.00020 -0.00020 1.77388 A37 0.79626 0.00001 0.00000 -0.00001 -0.00001 0.79625 A38 2.20883 0.00001 0.00000 0.00009 0.00009 2.20892 A39 1.54208 -0.00001 0.00000 -0.00033 -0.00033 1.54175 A40 1.26865 0.00002 0.00000 0.00026 0.00026 1.26891 A41 1.47887 0.00000 0.00000 -0.00001 -0.00001 1.47886 A42 2.01497 0.00002 0.00000 0.00010 0.00010 2.01507 A43 2.09423 0.00001 0.00000 0.00018 0.00018 2.09441 A44 2.11647 -0.00003 0.00000 -0.00028 -0.00028 2.11619 A45 2.00249 0.00000 0.00000 0.00011 0.00011 2.00260 A46 2.34581 0.00000 0.00000 -0.00004 -0.00004 2.34576 A47 1.56840 0.00002 0.00000 -0.00027 -0.00027 1.56814 A48 2.14568 -0.00001 0.00000 0.00016 0.00016 2.14583 A49 2.11486 0.00001 0.00000 0.00018 0.00018 2.11504 A50 2.06665 -0.00001 0.00000 -0.00037 -0.00037 2.06628 A51 2.08811 0.00000 0.00000 0.00019 0.00019 2.08830 A52 0.81741 0.00001 0.00000 -0.00033 -0.00033 0.81708 A53 2.23749 0.00000 0.00000 -0.00035 -0.00035 2.23715 A54 1.39700 0.00000 0.00000 -0.00038 -0.00038 1.39661 A55 1.77423 -0.00002 0.00000 -0.00023 -0.00023 1.77400 A56 1.56600 0.00001 0.00000 -0.00028 -0.00028 1.56572 A57 1.47886 -0.00001 0.00000 -0.00002 -0.00002 1.47884 A58 2.01575 0.00001 0.00000 -0.00064 -0.00064 2.01511 A59 2.09421 0.00001 0.00000 0.00014 0.00014 2.09435 A60 2.11602 -0.00001 0.00000 0.00010 0.00010 2.11612 A61 2.00249 0.00000 0.00000 0.00015 0.00015 2.00264 D1 2.69654 -0.00001 0.00000 0.00015 0.00015 2.69669 D2 0.00079 -0.00001 0.00000 -0.00071 -0.00071 0.00008 D3 -1.32915 0.00000 0.00000 -0.00014 -0.00014 -1.32929 D4 -0.00071 0.00000 0.00000 0.00052 0.00052 -0.00019 D5 -2.69646 0.00000 0.00000 -0.00034 -0.00034 -2.69679 D6 2.25678 0.00001 0.00000 0.00023 0.00023 2.25701 D7 -1.39475 0.00000 0.00000 0.00026 0.00026 -1.39448 D8 2.19269 0.00000 0.00000 -0.00059 -0.00059 2.19210 D9 0.86274 0.00001 0.00000 -0.00002 -0.00002 0.86272 D10 -1.80143 0.00000 0.00000 0.00035 0.00035 -1.80108 D11 1.78601 0.00000 0.00000 -0.00051 -0.00051 1.78550 D12 0.45607 0.00001 0.00000 0.00006 0.00006 0.45612 D13 -2.25775 0.00000 0.00000 0.00038 0.00038 -2.25737 D14 1.32969 0.00000 0.00000 -0.00047 -0.00047 1.32921 D15 -0.00026 0.00001 0.00000 0.00009 0.00009 -0.00016 D16 2.17156 -0.00001 0.00000 -0.00026 -0.00026 2.17130 D17 -1.92266 -0.00001 0.00000 0.00014 0.00014 -1.92252 D18 -2.34578 0.00000 0.00000 -0.00023 -0.00023 -2.34601 D19 2.52847 0.00000 0.00000 -0.00011 -0.00011 2.52836 D20 3.05956 -0.00001 0.00000 -0.00001 -0.00001 3.05955 D21 2.59775 -0.00001 0.00000 0.00016 0.00016 2.59792 D22 3.05930 -0.00001 0.00000 0.00007 0.00007 3.05937 D23 -3.09445 0.00001 0.00000 0.00092 0.00092 -3.09353 D24 -0.79199 0.00002 0.00000 0.00102 0.00102 -0.79097 D25 -2.30936 0.00000 0.00000 0.00065 0.00065 -2.30872 D26 -2.87341 0.00000 0.00000 0.00057 0.00057 -2.87285 D27 2.37081 -0.00001 0.00000 0.00042 0.00042 2.37123 D28 1.91574 0.00000 0.00000 0.00042 0.00042 1.91616 D29 -0.06920 0.00000 0.00000 0.00058 0.00058 -0.06861 D30 -1.24684 0.00001 0.00000 0.00060 0.00060 -1.24624 D31 -1.70191 0.00002 0.00000 0.00061 0.00061 -1.70131 D32 2.59634 0.00001 0.00000 0.00076 0.00076 2.59710 D33 -2.05039 0.00000 0.00000 0.00019 0.00019 -2.05021 D34 -2.50547 0.00001 0.00000 0.00019 0.00019 -2.50528 D35 1.79278 0.00001 0.00000 0.00035 0.00035 1.79313 D36 -2.58419 0.00000 0.00000 0.00020 0.00020 -2.58399 D37 -3.03926 0.00000 0.00000 0.00020 0.00020 -3.03907 D38 1.25899 0.00000 0.00000 0.00036 0.00036 1.25935 D39 -3.11160 -0.00001 0.00000 0.00019 0.00019 -3.11141 D40 2.71651 0.00000 0.00000 0.00019 0.00019 2.71670 D41 0.73157 0.00000 0.00000 0.00035 0.00035 0.73193 D42 2.10159 -0.00002 0.00000 -0.00048 -0.00048 2.10110 D43 -0.07008 -0.00002 0.00000 0.00013 0.00013 -0.06995 D44 -2.18882 0.00000 0.00000 -0.00026 -0.00026 -2.18908 D45 1.92270 0.00000 0.00000 0.00036 0.00036 1.92305 D46 -1.76572 0.00001 0.00000 -0.00026 -0.00026 -1.76598 D47 2.34580 0.00001 0.00000 0.00036 0.00036 2.34615 D48 1.09117 -0.00001 0.00000 0.00007 0.00007 1.09124 D49 -1.01187 0.00001 0.00000 0.00031 0.00031 -1.01155 D50 1.97916 0.00000 0.00000 -0.00029 -0.00029 1.97886 D51 0.01134 -0.00001 0.00000 -0.00005 -0.00005 0.01129 D52 -2.71641 0.00002 0.00000 -0.00009 -0.00009 -2.71650 D53 -0.98320 0.00000 0.00000 -0.00038 -0.00038 -0.98358 D54 -2.95101 -0.00001 0.00000 -0.00014 -0.00014 -2.95115 D55 0.60443 0.00001 0.00000 -0.00018 -0.00018 0.60425 D56 -0.35326 0.00000 0.00000 0.00006 0.00006 -0.35320 D57 -1.08238 0.00001 0.00000 -0.00010 -0.00010 -1.08248 D58 1.88233 0.00000 0.00000 -0.00009 -0.00009 1.88224 D59 0.72895 0.00000 0.00000 0.00026 0.00026 0.72920 D60 -0.00017 0.00000 0.00000 0.00010 0.00010 -0.00008 D61 2.96454 0.00000 0.00000 0.00011 0.00011 2.96464 D62 -2.23556 -0.00001 0.00000 0.00016 0.00016 -2.23541 D63 -2.96469 0.00000 0.00000 0.00000 0.00000 -2.96469 D64 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D65 1.49022 0.00000 0.00000 -0.00046 -0.00046 1.48977 D66 2.95204 -0.00001 0.00000 -0.00065 -0.00065 2.95138 D67 -0.60475 -0.00001 0.00000 0.00049 0.00049 -0.60427 D68 -1.47235 0.00000 0.00000 -0.00041 -0.00041 -1.47275 D69 -0.01053 0.00000 0.00000 -0.00060 -0.00060 -0.01114 D70 2.71586 -0.00001 0.00000 0.00054 0.00054 2.71640 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001086 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-6.857243D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,7) 2.7113 -DE/DX = 0.0 ! ! R5 R(1,8) 2.1193 -DE/DX = -0.0001 ! ! R6 R(1,11) 2.3687 -DE/DX = 0.0 ! ! R7 R(1,12) 3.0466 -DE/DX = 0.0 ! ! R8 R(1,13) 2.8981 -DE/DX = 0.0 ! ! R9 R(2,5) 1.0997 -DE/DX = 0.0 ! ! R10 R(2,6) 1.1003 -DE/DX = 0.0 ! ! R11 R(2,12) 2.7109 -DE/DX = 0.0 ! ! R12 R(2,13) 2.1183 -DE/DX = 0.0 ! ! R13 R(2,16) 2.3684 -DE/DX = 0.0 ! ! R14 R(3,8) 2.3907 -DE/DX = 0.0 ! ! R15 R(4,7) 2.7649 -DE/DX = 0.0 ! ! R16 R(4,8) 2.402 -DE/DX = 0.0 ! ! R17 R(5,13) 2.4014 -DE/DX = 0.0 ! ! R18 R(7,8) 1.3819 -DE/DX = 0.0 ! ! R19 R(7,9) 1.1018 -DE/DX = 0.0 ! ! R20 R(7,12) 1.3975 -DE/DX = -0.0001 ! ! R21 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R22 R(8,11) 1.1008 -DE/DX = 0.0 ! ! R23 R(12,13) 1.382 -DE/DX = 0.0 ! ! R24 R(12,14) 1.1018 -DE/DX = 0.0 ! ! R25 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R26 R(13,16) 1.1007 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9752 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0356 -DE/DX = 0.0 ! ! A3 A(2,1,7) 90.1543 -DE/DX = 0.0 ! ! A4 A(2,1,8) 109.9359 -DE/DX = 0.0 ! ! A5 A(2,1,11) 98.6346 -DE/DX = 0.0 ! ! A6 A(3,1,4) 115.2783 -DE/DX = 0.0 ! ! A7 A(3,1,7) 120.1817 -DE/DX = 0.0 ! ! A8 A(3,1,11) 73.7299 -DE/DX = 0.0 ! ! A9 A(3,1,12) 132.5855 -DE/DX = 0.0 ! ! A10 A(3,1,13) 119.3317 -DE/DX = 0.0 ! ! A11 A(4,1,11) 117.8516 -DE/DX = 0.0 ! ! A12 A(4,1,12) 95.3228 -DE/DX = 0.0 ! ! A13 A(4,1,13) 119.9366 -DE/DX = 0.0 ! ! A14 A(7,1,11) 49.9696 -DE/DX = 0.0 ! ! A15 A(7,1,13) 51.0109 -DE/DX = 0.0 ! ! A16 A(8,1,12) 52.2222 -DE/DX = 0.0 ! ! A17 A(8,1,13) 66.537 -DE/DX = 0.0 ! ! A18 A(11,1,12) 59.7817 -DE/DX = 0.0 ! ! A19 A(11,1,13) 59.9608 -DE/DX = 0.0 ! ! A20 A(1,2,5) 120.0162 -DE/DX = 0.0 ! ! A21 A(1,2,6) 119.9742 -DE/DX = 0.0 ! ! A22 A(1,2,16) 98.6494 -DE/DX = 0.0 ! ! A23 A(5,2,6) 115.2661 -DE/DX = 0.0 ! ! A24 A(5,2,12) 81.1879 -DE/DX = 0.0 ! ! A25 A(5,2,16) 117.8711 -DE/DX = 0.0 ! ! A26 A(6,2,12) 120.2311 -DE/DX = 0.0 ! ! A27 A(6,2,13) 90.2125 -DE/DX = 0.0 ! ! A28 A(6,2,16) 73.775 -DE/DX = 0.0 ! ! A29 A(12,2,16) 49.9709 -DE/DX = 0.0 ! ! A30 A(1,7,9) 122.9477 -DE/DX = 0.0 ! ! A31 A(4,7,9) 99.8545 -DE/DX = 0.0 ! ! A32 A(4,7,12) 101.3034 -DE/DX = 0.0 ! ! A33 A(8,7,9) 119.6407 -DE/DX = 0.0 ! ! A34 A(8,7,12) 121.1789 -DE/DX = 0.0 ! ! A35 A(9,7,12) 118.4015 -DE/DX = 0.0 ! ! A36 A(1,8,10) 101.6474 -DE/DX = 0.0 ! ! A37 A(3,8,4) 45.6223 -DE/DX = 0.0 ! ! A38 A(3,8,7) 126.5568 -DE/DX = 0.0 ! ! A39 A(3,8,10) 88.3546 -DE/DX = 0.0 ! ! A40 A(3,8,11) 72.6883 -DE/DX = 0.0 ! ! A41 A(4,8,10) 84.7333 -DE/DX = 0.0 ! ! A42 A(4,8,11) 115.4493 -DE/DX = 0.0 ! ! A43 A(7,8,10) 119.9908 -DE/DX = 0.0 ! ! A44 A(7,8,11) 121.2648 -DE/DX = 0.0 ! ! A45 A(10,8,11) 114.734 -DE/DX = 0.0 ! ! A46 A(1,12,14) 134.4048 -DE/DX = 0.0 ! ! A47 A(2,12,7) 89.863 -DE/DX = 0.0 ! ! A48 A(2,12,14) 122.9382 -DE/DX = 0.0 ! ! A49 A(7,12,13) 121.1727 -DE/DX = 0.0 ! ! A50 A(7,12,14) 118.4104 -DE/DX = 0.0 ! ! A51 A(13,12,14) 119.6399 -DE/DX = 0.0 ! ! A52 A(1,13,5) 46.8341 -DE/DX = 0.0 ! ! A53 A(1,13,15) 128.199 -DE/DX = 0.0 ! ! A54 A(1,13,16) 80.042 -DE/DX = 0.0 ! ! A55 A(2,13,15) 101.6558 -DE/DX = 0.0 ! ! A56 A(5,13,12) 89.7252 -DE/DX = 0.0 ! ! A57 A(5,13,15) 84.7324 -DE/DX = 0.0 ! ! A58 A(5,13,16) 115.4942 -DE/DX = 0.0 ! ! A59 A(12,13,15) 119.9893 -DE/DX = 0.0 ! ! A60 A(12,13,16) 121.2388 -DE/DX = 0.0 ! ! A61 A(15,13,16) 114.734 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 154.5004 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0455 -DE/DX = 0.0 ! ! D3 D(3,1,2,16) -76.1548 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -0.0406 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -154.4956 -DE/DX = 0.0 ! ! D6 D(4,1,2,16) 129.3041 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -79.9133 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 125.6318 -DE/DX = 0.0 ! ! D9 D(7,1,2,16) 49.4315 -DE/DX = 0.0 ! ! D10 D(8,1,2,5) -103.2141 -DE/DX = 0.0 ! ! D11 D(8,1,2,6) 102.331 -DE/DX = 0.0 ! ! D12 D(8,1,2,16) 26.1307 -DE/DX = 0.0 ! ! D13 D(11,1,2,5) -129.3595 -DE/DX = 0.0 ! ! D14 D(11,1,2,6) 76.1855 -DE/DX = 0.0 ! ! D15 D(11,1,2,16) -0.0148 -DE/DX = 0.0 ! ! D16 D(2,1,7,9) 124.4212 -DE/DX = 0.0 ! ! D17 D(3,1,7,9) -110.1602 -DE/DX = 0.0 ! ! D18 D(11,1,7,9) -134.4035 -DE/DX = 0.0 ! ! D19 D(13,1,7,9) 144.8705 -DE/DX = 0.0 ! ! D20 D(2,1,8,10) 175.2999 -DE/DX = 0.0 ! ! D21 D(12,1,8,10) 148.8402 -DE/DX = 0.0 ! ! D22 D(13,1,8,10) 175.2851 -DE/DX = 0.0 ! ! D23 D(3,1,12,14) -177.2992 -DE/DX = 0.0 ! ! D24 D(4,1,12,14) -45.3776 -DE/DX = 0.0 ! ! D25 D(8,1,12,14) -132.3166 -DE/DX = 0.0 ! ! D26 D(11,1,12,14) -164.6345 -DE/DX = 0.0 ! ! D27 D(3,1,13,5) 135.8376 -DE/DX = 0.0 ! ! D28 D(3,1,13,15) 109.7637 -DE/DX = 0.0 ! ! D29 D(3,1,13,16) -3.9646 -DE/DX = 0.0 ! ! D30 D(4,1,13,5) -71.4386 -DE/DX = 0.0 ! ! D31 D(4,1,13,15) -97.5125 -DE/DX = 0.0 ! ! D32 D(4,1,13,16) 148.7592 -DE/DX = 0.0 ! ! D33 D(7,1,13,5) -117.4788 -DE/DX = 0.0 ! ! D34 D(7,1,13,15) -143.5528 -DE/DX = 0.0 ! ! D35 D(7,1,13,16) 102.719 -DE/DX = 0.0 ! ! D36 D(8,1,13,5) -148.0631 -DE/DX = 0.0 ! ! D37 D(8,1,13,15) -174.137 -DE/DX = 0.0 ! ! D38 D(8,1,13,16) 72.1347 -DE/DX = 0.0 ! ! D39 D(11,1,13,5) -178.2817 -DE/DX = 0.0 ! ! D40 D(11,1,13,15) 155.6444 -DE/DX = 0.0 ! ! D41 D(11,1,13,16) 41.9161 -DE/DX = 0.0 ! ! D42 D(5,2,12,7) 120.4121 -DE/DX = 0.0 ! ! D43 D(5,2,12,14) -4.0153 -DE/DX = 0.0 ! ! D44 D(6,2,12,7) -125.4102 -DE/DX = 0.0 ! ! D45 D(6,2,12,14) 110.1624 -DE/DX = 0.0 ! ! D46 D(16,2,12,7) -101.1683 -DE/DX = 0.0 ! ! D47 D(16,2,12,14) 134.4043 -DE/DX = 0.0 ! ! D48 D(6,2,13,15) 62.5195 -DE/DX = 0.0 ! ! D49 D(1,4,7,8) -57.9757 -DE/DX = 0.0 ! ! D50 D(9,7,8,3) 113.3972 -DE/DX = 0.0 ! ! D51 D(9,7,8,10) 0.6496 -DE/DX = 0.0 ! ! D52 D(9,7,8,11) -155.6386 -DE/DX = 0.0 ! ! D53 D(12,7,8,3) -56.333 -DE/DX = 0.0 ! ! D54 D(12,7,8,10) -169.0806 -DE/DX = 0.0 ! ! D55 D(12,7,8,11) 34.6312 -DE/DX = 0.0 ! ! D56 D(4,7,12,2) -20.2402 -DE/DX = 0.0 ! ! D57 D(4,7,12,13) -62.0158 -DE/DX = 0.0 ! ! D58 D(4,7,12,14) 107.8496 -DE/DX = 0.0 ! ! D59 D(8,7,12,2) 41.7656 -DE/DX = 0.0 ! ! D60 D(8,7,12,13) -0.01 -DE/DX = 0.0 ! ! D61 D(8,7,12,14) 169.8554 -DE/DX = 0.0 ! ! D62 D(9,7,12,2) -128.0884 -DE/DX = 0.0 ! ! D63 D(9,7,12,13) -169.864 -DE/DX = 0.0 ! ! D64 D(9,7,12,14) 0.0014 -DE/DX = 0.0 ! ! D65 D(7,12,13,5) 85.3834 -DE/DX = 0.0 ! ! D66 D(7,12,13,15) 169.1392 -DE/DX = 0.0 ! ! D67 D(7,12,13,16) -34.6499 -DE/DX = 0.0 ! ! D68 D(14,12,13,5) -84.3593 -DE/DX = 0.0 ! ! D69 D(14,12,13,15) -0.6035 -DE/DX = 0.0 ! ! D70 D(14,12,13,16) 155.6074 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524402 1.171263 0.832068 2 6 0 -0.286048 0.866485 0.297124 3 1 0 -2.083697 0.407954 1.393290 4 1 0 -2.136619 1.967319 0.384185 5 1 0 0.086848 1.419747 -0.577042 6 1 0 0.138752 -0.139404 0.432477 7 6 0 -0.450611 3.299259 2.124281 8 6 0 -1.285883 2.308534 2.604424 9 1 0 -0.833303 4.326032 2.008779 10 1 0 -2.328617 2.544609 2.858560 11 1 0 -0.882846 1.411806 3.099545 12 6 0 0.800482 2.991348 1.582999 13 6 0 1.246174 1.685250 1.509175 14 1 0 1.356282 3.787068 1.061511 15 1 0 2.144681 1.443718 0.924479 16 1 0 0.992814 0.950718 2.288790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382959 0.000000 3 H 1.100192 2.154849 0.000000 4 H 1.099597 2.155000 1.858148 0.000000 5 H 2.154869 1.099689 3.101160 2.483464 0.000000 6 H 2.154902 1.100267 2.482346 3.101278 1.858163 7 C 2.711311 3.046961 3.400142 2.764891 3.334452 8 C 2.119321 2.898760 2.390723 2.402007 3.577157 9 H 3.437271 3.898425 4.158564 3.146660 3.997454 10 H 2.576724 3.680916 2.602364 2.548070 4.347774 11 H 2.368735 2.916694 2.315398 3.041993 3.802323 12 C 3.046587 2.710916 3.876649 3.333519 2.764956 13 C 2.898059 2.118289 3.568327 3.576095 2.401422 14 H 3.897874 3.436763 4.833420 3.996325 3.146511 15 H 3.680345 2.575891 4.378558 4.346907 2.547512 16 H 2.916685 2.368399 3.249836 3.801887 3.041998 6 7 8 9 10 6 H 0.000000 7 C 3.877364 0.000000 8 C 3.569221 1.381938 0.000000 9 H 4.834225 1.101842 2.151725 0.000000 10 H 4.379237 2.153037 1.098913 2.476199 0.000000 11 H 3.250103 2.168051 1.100775 3.112063 1.852450 12 C 3.400470 1.397508 2.421253 2.152190 3.408503 13 C 2.390611 2.421252 2.828316 3.398170 3.916436 14 H 4.158755 2.152278 3.398188 2.445829 4.283873 15 H 2.602324 3.408533 3.916490 4.283903 4.996301 16 H 2.315963 2.761554 2.671282 3.847837 3.727872 11 12 13 14 15 11 H 0.000000 12 C 2.761967 0.000000 13 C 2.671475 1.382022 0.000000 14 H 3.848266 1.101831 2.151782 0.000000 15 H 3.727982 2.153063 1.098873 2.476215 0.000000 16 H 2.094762 2.167788 1.100694 3.111784 1.852347 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453974 -0.695138 -0.252447 2 6 0 1.457532 0.687816 -0.251935 3 1 0 1.997369 -1.246510 0.529303 4 1 0 1.296965 -1.244779 -1.191786 5 1 0 1.303977 1.238675 -1.191238 6 1 0 2.004418 1.235826 0.529851 7 6 0 -1.257123 -0.695450 -0.286527 8 6 0 -0.387468 -1.413308 0.512305 9 1 0 -1.846688 -1.217930 -1.056906 10 1 0 -0.278989 -2.497571 0.370118 11 1 0 -0.091785 -1.047439 1.507501 12 6 0 -1.253124 0.702053 -0.286665 13 6 0 -0.379405 1.414996 0.512278 14 1 0 -1.839653 1.227890 -1.057062 15 1 0 -0.265350 2.498712 0.370600 16 1 0 -0.086570 1.047317 1.507561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765867 3.8589180 2.4544168 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17076 -1.10549 -0.89140 -0.80928 Alpha occ. eigenvalues -- -0.68409 -0.61837 -0.58400 -0.53126 -0.51040 Alpha occ. eigenvalues -- -0.49728 -0.46892 -0.45570 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32497 -0.32395 Alpha virt. eigenvalues -- 0.02318 0.03376 0.10689 0.15322 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16980 0.18786 Alpha virt. eigenvalues -- 0.18945 0.19150 0.20522 0.20545 0.20733 Alpha virt. eigenvalues -- 0.21908 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212013 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895418 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891963 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892015 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895416 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165066 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169200 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878532 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897646 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890063 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165208 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.169044 0.000000 0.000000 0.000000 14 H 0.000000 0.878517 0.000000 0.000000 15 H 0.000000 0.000000 0.897656 0.000000 16 H 0.000000 0.000000 0.000000 0.890111 Mulliken atomic charges: 1 1 C -0.212134 2 C -0.212013 3 H 0.104582 4 H 0.108037 5 H 0.107985 6 H 0.104584 7 C -0.165066 8 C -0.169200 9 H 0.121468 10 H 0.102354 11 H 0.109937 12 C -0.165208 13 C -0.169044 14 H 0.121483 15 H 0.102344 16 H 0.109889 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000486 2 C 0.000556 7 C -0.043597 8 C 0.043091 12 C -0.043725 13 C 0.043189 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5463 Y= -0.0012 Z= 0.1265 Tot= 0.5608 N-N= 1.422018270579D+02 E-N=-2.403714862098D+02 KE=-2.140090461679D+01 1|1|UNPC-CHWS-143|FTS|RAM1|ZDO|C6H10|MH2710|13-Mar-2013|0||# opt=(calc fc,ts,noeigen) freq am1 geom=connectivity||cyclohexene-transition-opti -freq||0,1|C,-1.5244018404,1.1712627596,0.8320684486|C,-0.2860479159,0 .8664851879,0.2971239055|H,-2.0836971533,0.4079536645,1.3932899306|H,- 2.1366185498,1.9673186266,0.3841846409|H,0.0868475191,1.4197466323,-0. 5770417887|H,0.1387521582,-0.1394037966,0.4324765192|C,-0.4506111521,3 .2992588732,2.1242810371|C,-1.2858832686,2.3085341926,2.6044236261|H,- 0.8333025609,4.326031893,2.0087790141|H,-2.328617105,2.5446090754,2.85 8559536|H,-0.8828463051,1.4118059051,3.0995448678|C,0.8004820911,2.991 3484083,1.5829986638|C,1.2461742829,1.6852497816,1.5091745606|H,1.3562 823654,3.7870677197,1.0615110186|H,2.1446811322,1.4437179319,0.9244790 659|H,0.992813602,0.9507181449,2.2887895339||Version=EM64W-G09RevC.01| State=1-A|HF=0.1116546|RMSD=7.511e-009|RMSF=5.983e-005|Dipole=-0.07645 78,-0.1963615,-0.0653443|PG=C01 [X(C6H10)]||@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 20:36:24 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\cyclohexene-transition-opti-freq.chk -------------------------------- cyclohexene-transition-opti-freq -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5244018404,1.1712627596,0.8320684486 C,0,-0.2860479159,0.8664851879,0.2971239055 H,0,-2.0836971533,0.4079536645,1.3932899306 H,0,-2.1366185498,1.9673186266,0.3841846409 H,0,0.0868475191,1.4197466323,-0.5770417887 H,0,0.1387521582,-0.1394037966,0.4324765192 C,0,-0.4506111521,3.2992588732,2.1242810371 C,0,-1.2858832686,2.3085341926,2.6044236261 H,0,-0.8333025609,4.326031893,2.0087790141 H,0,-2.328617105,2.5446090754,2.858559536 H,0,-0.8828463051,1.4118059051,3.0995448678 C,0,0.8004820911,2.9913484083,1.5829986638 C,0,1.2461742829,1.6852497816,1.5091745606 H,0,1.3562823654,3.7870677197,1.0615110186 H,0,2.1446811322,1.4437179319,0.9244790659 H,0,0.992813602,0.9507181449,2.2887895339 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1002 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.7113 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.1193 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3687 calculate D2E/DX2 analytically ! ! R7 R(1,12) 3.0466 calculate D2E/DX2 analytically ! ! R8 R(1,13) 2.8981 calculate D2E/DX2 analytically ! ! R9 R(2,5) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(2,6) 1.1003 calculate D2E/DX2 analytically ! ! R11 R(2,12) 2.7109 calculate D2E/DX2 analytically ! ! R12 R(2,13) 2.1183 calculate D2E/DX2 analytically ! ! R13 R(2,16) 2.3684 calculate D2E/DX2 analytically ! ! R14 R(3,8) 2.3907 calculate D2E/DX2 analytically ! ! R15 R(4,7) 2.7649 calculate D2E/DX2 analytically ! ! R16 R(4,8) 2.402 calculate D2E/DX2 analytically ! ! R17 R(5,13) 2.4014 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.3819 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.1018 calculate D2E/DX2 analytically ! ! R20 R(7,12) 1.3975 calculate D2E/DX2 analytically ! ! R21 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R22 R(8,11) 1.1008 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.382 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.1018 calculate D2E/DX2 analytically ! ! R25 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R26 R(13,16) 1.1007 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9752 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0356 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 90.1543 calculate D2E/DX2 analytically ! ! A4 A(2,1,8) 109.9359 calculate D2E/DX2 analytically ! ! A5 A(2,1,11) 98.6346 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 115.2783 calculate D2E/DX2 analytically ! ! A7 A(3,1,7) 120.1817 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 73.7299 calculate D2E/DX2 analytically ! ! A9 A(3,1,12) 132.5855 calculate D2E/DX2 analytically ! ! A10 A(3,1,13) 119.3317 calculate D2E/DX2 analytically ! ! A11 A(4,1,11) 117.8516 calculate D2E/DX2 analytically ! ! A12 A(4,1,12) 95.3228 calculate D2E/DX2 analytically ! ! A13 A(4,1,13) 119.9366 calculate D2E/DX2 analytically ! ! A14 A(7,1,11) 49.9696 calculate D2E/DX2 analytically ! ! A15 A(7,1,13) 51.0109 calculate D2E/DX2 analytically ! ! A16 A(8,1,12) 52.2222 calculate D2E/DX2 analytically ! ! A17 A(8,1,13) 66.537 calculate D2E/DX2 analytically ! ! A18 A(11,1,12) 59.7817 calculate D2E/DX2 analytically ! ! A19 A(11,1,13) 59.9608 calculate D2E/DX2 analytically ! ! A20 A(1,2,5) 120.0162 calculate D2E/DX2 analytically ! ! A21 A(1,2,6) 119.9742 calculate D2E/DX2 analytically ! ! A22 A(1,2,16) 98.6494 calculate D2E/DX2 analytically ! ! A23 A(5,2,6) 115.2661 calculate D2E/DX2 analytically ! ! A24 A(5,2,12) 81.1879 calculate D2E/DX2 analytically ! ! A25 A(5,2,16) 117.8711 calculate D2E/DX2 analytically ! ! A26 A(6,2,12) 120.2311 calculate D2E/DX2 analytically ! ! A27 A(6,2,13) 90.2125 calculate D2E/DX2 analytically ! ! A28 A(6,2,16) 73.775 calculate D2E/DX2 analytically ! ! A29 A(12,2,16) 49.9709 calculate D2E/DX2 analytically ! ! A30 A(1,7,9) 122.9477 calculate D2E/DX2 analytically ! ! A31 A(4,7,9) 99.8545 calculate D2E/DX2 analytically ! ! A32 A(4,7,12) 101.3034 calculate D2E/DX2 analytically ! ! A33 A(8,7,9) 119.6407 calculate D2E/DX2 analytically ! ! A34 A(8,7,12) 121.1789 calculate D2E/DX2 analytically ! ! A35 A(9,7,12) 118.4015 calculate D2E/DX2 analytically ! ! A36 A(1,8,10) 101.6474 calculate D2E/DX2 analytically ! ! A37 A(3,8,4) 45.6223 calculate D2E/DX2 analytically ! ! A38 A(3,8,7) 126.5568 calculate D2E/DX2 analytically ! ! A39 A(3,8,10) 88.3546 calculate D2E/DX2 analytically ! ! A40 A(3,8,11) 72.6883 calculate D2E/DX2 analytically ! ! A41 A(4,8,10) 84.7333 calculate D2E/DX2 analytically ! ! A42 A(4,8,11) 115.4493 calculate D2E/DX2 analytically ! ! A43 A(7,8,10) 119.9908 calculate D2E/DX2 analytically ! ! A44 A(7,8,11) 121.2648 calculate D2E/DX2 analytically ! ! A45 A(10,8,11) 114.734 calculate D2E/DX2 analytically ! ! A46 A(1,12,14) 134.4048 calculate D2E/DX2 analytically ! ! A47 A(2,12,7) 89.863 calculate D2E/DX2 analytically ! ! A48 A(2,12,14) 122.9382 calculate D2E/DX2 analytically ! ! A49 A(7,12,13) 121.1727 calculate D2E/DX2 analytically ! ! A50 A(7,12,14) 118.4104 calculate D2E/DX2 analytically ! ! A51 A(13,12,14) 119.6399 calculate D2E/DX2 analytically ! ! A52 A(1,13,5) 46.8341 calculate D2E/DX2 analytically ! ! A53 A(1,13,15) 128.199 calculate D2E/DX2 analytically ! ! A54 A(1,13,16) 80.042 calculate D2E/DX2 analytically ! ! A55 A(2,13,15) 101.6558 calculate D2E/DX2 analytically ! ! A56 A(5,13,12) 89.7252 calculate D2E/DX2 analytically ! ! A57 A(5,13,15) 84.7324 calculate D2E/DX2 analytically ! ! A58 A(5,13,16) 115.4942 calculate D2E/DX2 analytically ! ! A59 A(12,13,15) 119.9893 calculate D2E/DX2 analytically ! ! A60 A(12,13,16) 121.2388 calculate D2E/DX2 analytically ! ! A61 A(15,13,16) 114.734 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 154.5004 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0455 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,16) -76.1548 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -0.0406 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -154.4956 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,16) 129.3041 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,5) -79.9133 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,6) 125.6318 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,16) 49.4315 calculate D2E/DX2 analytically ! ! D10 D(8,1,2,5) -103.2141 calculate D2E/DX2 analytically ! ! D11 D(8,1,2,6) 102.331 calculate D2E/DX2 analytically ! ! D12 D(8,1,2,16) 26.1307 calculate D2E/DX2 analytically ! ! D13 D(11,1,2,5) -129.3595 calculate D2E/DX2 analytically ! ! D14 D(11,1,2,6) 76.1855 calculate D2E/DX2 analytically ! ! D15 D(11,1,2,16) -0.0148 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,9) 124.4212 calculate D2E/DX2 analytically ! ! D17 D(3,1,7,9) -110.1602 calculate D2E/DX2 analytically ! ! D18 D(11,1,7,9) -134.4035 calculate D2E/DX2 analytically ! ! D19 D(13,1,7,9) 144.8705 calculate D2E/DX2 analytically ! ! D20 D(2,1,8,10) 175.2999 calculate D2E/DX2 analytically ! ! D21 D(12,1,8,10) 148.8402 calculate D2E/DX2 analytically ! ! D22 D(13,1,8,10) 175.2851 calculate D2E/DX2 analytically ! ! D23 D(3,1,12,14) -177.2992 calculate D2E/DX2 analytically ! ! D24 D(4,1,12,14) -45.3776 calculate D2E/DX2 analytically ! ! D25 D(8,1,12,14) -132.3166 calculate D2E/DX2 analytically ! ! D26 D(11,1,12,14) -164.6345 calculate D2E/DX2 analytically ! ! D27 D(3,1,13,5) 135.8376 calculate D2E/DX2 analytically ! ! D28 D(3,1,13,15) 109.7637 calculate D2E/DX2 analytically ! ! D29 D(3,1,13,16) -3.9646 calculate D2E/DX2 analytically ! ! D30 D(4,1,13,5) -71.4386 calculate D2E/DX2 analytically ! ! D31 D(4,1,13,15) -97.5125 calculate D2E/DX2 analytically ! ! D32 D(4,1,13,16) 148.7592 calculate D2E/DX2 analytically ! ! D33 D(7,1,13,5) -117.4788 calculate D2E/DX2 analytically ! ! D34 D(7,1,13,15) -143.5528 calculate D2E/DX2 analytically ! ! D35 D(7,1,13,16) 102.719 calculate D2E/DX2 analytically ! ! D36 D(8,1,13,5) -148.0631 calculate D2E/DX2 analytically ! ! D37 D(8,1,13,15) -174.137 calculate D2E/DX2 analytically ! ! D38 D(8,1,13,16) 72.1347 calculate D2E/DX2 analytically ! ! D39 D(11,1,13,5) -178.2817 calculate D2E/DX2 analytically ! ! D40 D(11,1,13,15) 155.6444 calculate D2E/DX2 analytically ! ! D41 D(11,1,13,16) 41.9161 calculate D2E/DX2 analytically ! ! D42 D(5,2,12,7) 120.4121 calculate D2E/DX2 analytically ! ! D43 D(5,2,12,14) -4.0153 calculate D2E/DX2 analytically ! ! D44 D(6,2,12,7) -125.4102 calculate D2E/DX2 analytically ! ! D45 D(6,2,12,14) 110.1624 calculate D2E/DX2 analytically ! ! D46 D(16,2,12,7) -101.1683 calculate D2E/DX2 analytically ! ! D47 D(16,2,12,14) 134.4043 calculate D2E/DX2 analytically ! ! D48 D(6,2,13,15) 62.5195 calculate D2E/DX2 analytically ! ! D49 D(1,4,7,8) -57.9757 calculate D2E/DX2 analytically ! ! D50 D(9,7,8,3) 113.3972 calculate D2E/DX2 analytically ! ! D51 D(9,7,8,10) 0.6496 calculate D2E/DX2 analytically ! ! D52 D(9,7,8,11) -155.6386 calculate D2E/DX2 analytically ! ! D53 D(12,7,8,3) -56.333 calculate D2E/DX2 analytically ! ! D54 D(12,7,8,10) -169.0806 calculate D2E/DX2 analytically ! ! D55 D(12,7,8,11) 34.6312 calculate D2E/DX2 analytically ! ! D56 D(4,7,12,2) -20.2402 calculate D2E/DX2 analytically ! ! D57 D(4,7,12,13) -62.0158 calculate D2E/DX2 analytically ! ! D58 D(4,7,12,14) 107.8496 calculate D2E/DX2 analytically ! ! D59 D(8,7,12,2) 41.7656 calculate D2E/DX2 analytically ! ! D60 D(8,7,12,13) -0.01 calculate D2E/DX2 analytically ! ! D61 D(8,7,12,14) 169.8554 calculate D2E/DX2 analytically ! ! D62 D(9,7,12,2) -128.0884 calculate D2E/DX2 analytically ! ! D63 D(9,7,12,13) -169.864 calculate D2E/DX2 analytically ! ! D64 D(9,7,12,14) 0.0014 calculate D2E/DX2 analytically ! ! D65 D(7,12,13,5) 85.3834 calculate D2E/DX2 analytically ! ! D66 D(7,12,13,15) 169.1392 calculate D2E/DX2 analytically ! ! D67 D(7,12,13,16) -34.6499 calculate D2E/DX2 analytically ! ! D68 D(14,12,13,5) -84.3593 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,15) -0.6035 calculate D2E/DX2 analytically ! ! D70 D(14,12,13,16) 155.6074 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524402 1.171263 0.832068 2 6 0 -0.286048 0.866485 0.297124 3 1 0 -2.083697 0.407954 1.393290 4 1 0 -2.136619 1.967319 0.384185 5 1 0 0.086848 1.419747 -0.577042 6 1 0 0.138752 -0.139404 0.432477 7 6 0 -0.450611 3.299259 2.124281 8 6 0 -1.285883 2.308534 2.604424 9 1 0 -0.833303 4.326032 2.008779 10 1 0 -2.328617 2.544609 2.858560 11 1 0 -0.882846 1.411806 3.099545 12 6 0 0.800482 2.991348 1.582999 13 6 0 1.246174 1.685250 1.509175 14 1 0 1.356282 3.787068 1.061511 15 1 0 2.144681 1.443718 0.924479 16 1 0 0.992814 0.950718 2.288790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382959 0.000000 3 H 1.100192 2.154849 0.000000 4 H 1.099597 2.155000 1.858148 0.000000 5 H 2.154869 1.099689 3.101160 2.483464 0.000000 6 H 2.154902 1.100267 2.482346 3.101278 1.858163 7 C 2.711311 3.046961 3.400142 2.764891 3.334452 8 C 2.119321 2.898760 2.390723 2.402007 3.577157 9 H 3.437271 3.898425 4.158564 3.146660 3.997454 10 H 2.576724 3.680916 2.602364 2.548070 4.347774 11 H 2.368735 2.916694 2.315398 3.041993 3.802323 12 C 3.046587 2.710916 3.876649 3.333519 2.764956 13 C 2.898059 2.118289 3.568327 3.576095 2.401422 14 H 3.897874 3.436763 4.833420 3.996325 3.146511 15 H 3.680345 2.575891 4.378558 4.346907 2.547512 16 H 2.916685 2.368399 3.249836 3.801887 3.041998 6 7 8 9 10 6 H 0.000000 7 C 3.877364 0.000000 8 C 3.569221 1.381938 0.000000 9 H 4.834225 1.101842 2.151725 0.000000 10 H 4.379237 2.153037 1.098913 2.476199 0.000000 11 H 3.250103 2.168051 1.100775 3.112063 1.852450 12 C 3.400470 1.397508 2.421253 2.152190 3.408503 13 C 2.390611 2.421252 2.828316 3.398170 3.916436 14 H 4.158755 2.152278 3.398188 2.445829 4.283873 15 H 2.602324 3.408533 3.916490 4.283903 4.996301 16 H 2.315963 2.761554 2.671282 3.847837 3.727872 11 12 13 14 15 11 H 0.000000 12 C 2.761967 0.000000 13 C 2.671475 1.382022 0.000000 14 H 3.848266 1.101831 2.151782 0.000000 15 H 3.727982 2.153063 1.098873 2.476215 0.000000 16 H 2.094762 2.167788 1.100694 3.111784 1.852347 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453974 -0.695138 -0.252447 2 6 0 1.457532 0.687816 -0.251935 3 1 0 1.997369 -1.246510 0.529303 4 1 0 1.296965 -1.244779 -1.191786 5 1 0 1.303977 1.238675 -1.191238 6 1 0 2.004418 1.235826 0.529851 7 6 0 -1.257123 -0.695450 -0.286527 8 6 0 -0.387468 -1.413308 0.512305 9 1 0 -1.846688 -1.217930 -1.056906 10 1 0 -0.278989 -2.497571 0.370118 11 1 0 -0.091785 -1.047439 1.507501 12 6 0 -1.253124 0.702053 -0.286665 13 6 0 -0.379405 1.414996 0.512278 14 1 0 -1.839653 1.227890 -1.057062 15 1 0 -0.265350 2.498712 0.370600 16 1 0 -0.086570 1.047317 1.507561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765867 3.8589180 2.4544168 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2018270579 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\cyclohexene-transition-opti-freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654649892 A.U. after 2 cycles Convg = 0.1123D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.93D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.76D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.59D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=9.15D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.38D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.54D-07 Max=2.35D-06 LinEq1: Iter= 8 NonCon= 15 RMS=5.13D-08 Max=5.11D-07 LinEq1: Iter= 9 NonCon= 0 RMS=8.99D-09 Max=8.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17076 -1.10549 -0.89140 -0.80928 Alpha occ. eigenvalues -- -0.68409 -0.61837 -0.58400 -0.53126 -0.51040 Alpha occ. eigenvalues -- -0.49728 -0.46892 -0.45570 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32497 -0.32395 Alpha virt. eigenvalues -- 0.02318 0.03376 0.10689 0.15322 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16980 0.18786 Alpha virt. eigenvalues -- 0.18945 0.19150 0.20522 0.20545 0.20733 Alpha virt. eigenvalues -- 0.21908 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212013 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895418 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891963 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892015 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895416 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165066 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169200 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878532 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897646 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890063 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165208 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.169044 0.000000 0.000000 0.000000 14 H 0.000000 0.878517 0.000000 0.000000 15 H 0.000000 0.000000 0.897656 0.000000 16 H 0.000000 0.000000 0.000000 0.890111 Mulliken atomic charges: 1 1 C -0.212134 2 C -0.212013 3 H 0.104582 4 H 0.108037 5 H 0.107985 6 H 0.104584 7 C -0.165066 8 C -0.169200 9 H 0.121468 10 H 0.102354 11 H 0.109937 12 C -0.165208 13 C -0.169044 14 H 0.121483 15 H 0.102344 16 H 0.109889 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000486 2 C 0.000556 7 C -0.043597 8 C 0.043091 12 C -0.043725 13 C 0.043189 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129007 2 C -0.128965 3 H 0.064530 4 H 0.052440 5 H 0.052381 6 H 0.064531 7 C -0.168716 8 C -0.032856 9 H 0.101528 10 H 0.067216 11 H 0.044886 12 C -0.169057 13 C -0.032577 14 H 0.101571 15 H 0.067243 16 H 0.044813 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012037 2 C -0.012053 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.067188 8 C 0.079246 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.067486 13 C 0.079479 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5463 Y= -0.0012 Z= 0.1265 Tot= 0.5608 N-N= 1.422018270579D+02 E-N=-2.403714862104D+02 KE=-2.140090461688D+01 Exact polarizability: 66.795 0.024 74.359 8.372 -0.027 41.021 Approx polarizability: 55.383 0.018 63.266 7.279 -0.023 28.356 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -957.6157 -0.0273 -0.0085 -0.0033 4.8868 5.3670 Low frequencies --- 6.0215 147.1611 246.4267 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -957.6157 147.1605 246.4267 Red. masses -- 6.2216 1.9525 4.8618 Frc consts -- 3.3615 0.0249 0.1739 IR Inten -- 5.6098 0.2695 0.3405 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 -0.12 0.06 0.02 0.17 -0.02 0.23 -0.03 2 6 0.29 -0.13 -0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 3 1 -0.21 -0.06 0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 4 1 -0.22 -0.06 0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 5 1 -0.22 0.06 0.09 -0.22 -0.23 -0.29 0.20 0.27 0.02 6 1 -0.21 0.06 0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 7 6 0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 8 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 9 1 0.12 0.05 -0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 10 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 11 1 0.27 0.08 -0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 12 6 0.03 0.09 0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 13 6 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 14 1 0.12 -0.05 -0.13 -0.02 0.09 0.11 0.22 -0.04 -0.09 15 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 16 1 0.27 -0.08 -0.16 0.10 -0.12 0.02 0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.5494 389.7068 422.4380 Red. masses -- 2.8214 2.8253 2.0660 Frc consts -- 0.1235 0.2528 0.2172 IR Inten -- 0.4626 0.0435 2.4997 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 2 6 0.13 0.00 0.07 0.09 0.00 -0.02 -0.13 -0.02 0.02 3 1 0.03 0.01 0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 4 1 0.25 0.00 0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 5 1 0.25 0.00 0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 6 1 0.03 -0.01 0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 7 6 -0.17 0.00 0.09 -0.10 0.00 -0.06 -0.11 0.03 0.12 8 6 0.03 -0.03 -0.16 0.01 0.24 0.05 0.04 0.00 -0.05 9 1 -0.38 0.02 0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 10 1 0.05 -0.01 -0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 11 1 0.12 -0.12 -0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 12 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 13 6 0.03 0.03 -0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 14 1 -0.38 -0.02 0.23 -0.11 0.12 0.04 0.39 -0.01 -0.35 15 1 0.05 0.01 -0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 16 1 0.12 0.12 -0.14 -0.02 -0.47 -0.02 -0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 505.7967 629.6879 685.7909 Red. masses -- 3.5523 2.0817 1.0991 Frc consts -- 0.5354 0.4863 0.3046 IR Inten -- 0.8372 0.5568 1.3034 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 0.02 0.00 0.05 2 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 0.02 0.00 0.05 3 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 0.38 -0.12 -0.29 4 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 -0.48 0.11 0.06 5 1 -0.24 -0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 0.06 6 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 0.38 0.11 -0.29 7 6 0.07 0.02 -0.09 0.11 0.11 0.12 -0.01 0.00 -0.02 8 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 -0.01 9 1 0.25 0.06 -0.25 0.24 0.03 0.06 -0.03 0.00 0.00 10 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 -0.05 11 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 0.01 -0.03 -0.01 12 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 -0.01 0.00 -0.02 13 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 -0.01 14 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 -0.03 0.00 0.00 15 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 -0.05 16 1 0.02 0.18 0.02 -0.09 -0.48 -0.19 0.01 0.03 -0.01 10 11 12 A A A Frequencies -- 729.7128 816.8894 876.5045 Red. masses -- 1.1440 1.2526 1.0228 Frc consts -- 0.3589 0.4925 0.4630 IR Inten -- 20.2520 0.3668 0.3666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 2 6 -0.02 0.00 0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 3 1 0.01 0.02 0.02 -0.04 0.03 0.04 0.23 0.42 0.13 4 1 0.00 -0.01 0.02 -0.04 -0.02 0.03 -0.09 -0.42 0.26 5 1 0.01 0.01 0.02 0.04 -0.02 -0.03 -0.09 0.42 0.26 6 1 0.01 -0.02 0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 7 6 0.05 0.00 -0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 8 6 0.00 -0.03 -0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 9 1 -0.31 -0.03 0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 10 1 -0.35 -0.11 0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 11 1 0.25 0.14 -0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 12 6 0.05 0.00 -0.04 -0.07 0.02 0.02 -0.01 0.00 0.00 13 6 0.00 0.03 -0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 14 1 -0.31 0.03 0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 15 1 -0.35 0.11 0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 16 1 0.25 -0.14 -0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.1837 923.1862 938.4851 Red. masses -- 1.2166 1.1513 1.0720 Frc consts -- 0.6017 0.5781 0.5563 IR Inten -- 2.3901 29.1384 0.9507 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 -0.05 2 6 0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 0.05 3 1 0.28 0.05 -0.13 0.08 -0.01 -0.05 -0.42 -0.02 0.22 4 1 0.27 0.00 -0.09 0.09 0.04 -0.03 0.49 0.03 -0.14 5 1 0.27 0.00 -0.09 0.09 -0.04 -0.03 -0.49 0.04 0.14 6 1 0.28 -0.05 -0.13 0.08 0.01 -0.05 0.42 -0.03 -0.22 7 6 -0.01 0.03 -0.02 -0.05 0.01 0.05 0.01 0.00 0.01 8 6 -0.03 -0.01 0.04 0.02 0.01 -0.03 0.00 0.00 0.01 9 1 -0.08 -0.02 0.07 0.38 0.05 -0.32 0.01 -0.02 0.03 10 1 -0.32 -0.04 0.02 -0.37 -0.05 0.13 -0.01 -0.01 0.03 11 1 -0.34 -0.20 0.20 0.25 0.01 -0.09 -0.05 0.00 0.02 12 6 -0.01 -0.03 -0.02 -0.05 -0.01 0.05 -0.01 0.00 -0.01 13 6 -0.03 0.01 0.05 0.02 -0.01 -0.03 0.00 0.00 -0.01 14 1 -0.08 0.02 0.07 0.38 -0.05 -0.32 -0.01 -0.02 -0.03 15 1 -0.32 0.05 0.02 -0.37 0.05 0.13 0.01 -0.01 -0.03 16 1 -0.34 0.20 0.20 0.25 -0.01 -0.09 0.06 0.00 -0.03 16 17 18 A A A Frequencies -- 984.3458 992.4578 1046.4215 Red. masses -- 1.4585 1.2844 1.0828 Frc consts -- 0.8326 0.7454 0.6985 IR Inten -- 4.6516 2.4784 1.3885 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 2 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.02 3 1 -0.01 -0.02 0.00 -0.12 -0.03 0.06 -0.32 -0.06 0.17 4 1 -0.04 0.00 0.00 -0.07 -0.01 0.03 -0.26 -0.12 0.11 5 1 0.04 0.00 0.00 -0.07 0.01 0.03 0.26 -0.12 -0.11 6 1 0.01 -0.02 0.00 -0.12 0.03 0.06 0.32 -0.07 -0.17 7 6 0.11 0.02 -0.08 0.03 0.03 -0.02 0.01 0.00 0.00 8 6 -0.02 -0.01 0.02 -0.01 0.09 0.04 -0.03 0.00 0.01 9 1 -0.49 -0.04 0.42 -0.02 -0.13 0.12 0.04 -0.02 -0.01 10 1 0.15 0.02 -0.06 -0.26 0.11 -0.42 0.27 0.06 -0.16 11 1 -0.17 -0.02 0.07 0.29 -0.29 0.06 0.36 0.09 -0.15 12 6 -0.11 0.02 0.08 0.03 -0.03 -0.02 -0.01 0.00 0.00 13 6 0.02 -0.01 -0.02 -0.01 -0.09 0.04 0.03 0.00 -0.01 14 1 0.48 -0.05 -0.42 -0.02 0.13 0.12 -0.04 -0.02 0.01 15 1 -0.15 0.02 0.06 -0.27 -0.11 -0.42 -0.27 0.06 0.16 16 1 0.17 -0.02 -0.07 0.29 0.29 0.06 -0.36 0.10 0.15 19 20 21 A A A Frequencies -- 1088.4937 1100.6661 1101.2351 Red. masses -- 1.5765 1.2164 1.3473 Frc consts -- 1.1005 0.8682 0.9627 IR Inten -- 0.1043 32.7402 2.3888 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 -0.06 -0.01 0.03 -0.06 -0.01 0.02 2 6 -0.04 0.01 0.01 -0.02 0.00 0.02 0.09 -0.02 -0.03 3 1 -0.12 -0.04 0.06 0.37 0.11 -0.18 0.18 0.07 -0.09 4 1 -0.20 -0.01 0.04 0.41 0.11 -0.13 0.20 0.01 -0.04 5 1 0.19 -0.01 -0.04 0.27 -0.09 -0.09 -0.39 0.07 0.10 6 1 0.12 -0.04 -0.06 0.23 -0.06 -0.12 -0.35 0.12 0.17 7 6 0.02 0.06 0.08 0.00 0.00 -0.02 0.02 0.04 0.02 8 6 0.04 -0.09 -0.05 -0.07 -0.03 0.05 -0.03 -0.05 0.01 9 1 0.01 0.21 -0.02 -0.01 -0.01 0.00 0.00 0.14 -0.04 10 1 0.21 -0.11 0.36 0.35 0.04 -0.11 0.29 -0.01 0.05 11 1 -0.37 0.23 -0.02 0.39 0.09 -0.14 0.14 0.16 -0.11 12 6 -0.01 0.06 -0.08 -0.01 0.02 -0.03 -0.02 0.03 -0.01 13 6 -0.04 -0.09 0.05 -0.05 0.00 0.04 0.07 -0.06 -0.03 14 1 -0.01 0.21 0.02 -0.01 0.08 0.02 0.00 0.12 0.03 15 1 -0.21 -0.11 -0.36 0.16 -0.04 -0.12 -0.44 0.01 0.02 16 1 0.36 0.22 0.02 0.27 0.00 -0.06 -0.33 0.19 0.17 22 23 24 A A A Frequencies -- 1170.6385 1208.2371 1267.9745 Red. masses -- 1.4777 1.1968 1.1693 Frc consts -- 1.1931 1.0293 1.1077 IR Inten -- 0.0816 0.2402 0.4083 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 3 1 -0.13 -0.46 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 4 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 5 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 6 1 0.12 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 7 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 8 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 9 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 10 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 11 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 12 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 13 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 14 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.27 0.56 0.22 15 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 16 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.5960 1370.7861 1393.0582 Red. masses -- 1.1977 1.2482 1.1026 Frc consts -- 1.2929 1.3819 1.2607 IR Inten -- 0.0222 0.4080 0.7247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 2 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 3 1 0.08 0.39 0.16 0.02 -0.26 -0.17 0.02 0.17 0.11 4 1 -0.07 0.38 -0.17 0.11 -0.26 0.12 -0.07 0.16 -0.09 5 1 -0.07 -0.38 -0.17 0.11 0.26 0.12 0.07 0.16 0.09 6 1 0.08 -0.39 0.16 0.02 0.26 -0.17 -0.02 0.17 -0.12 7 6 0.04 0.02 0.04 0.05 0.05 0.05 0.03 -0.03 0.03 8 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 9 1 0.09 -0.13 0.10 0.14 -0.18 0.13 -0.03 0.13 -0.03 10 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 -0.22 0.03 -0.40 11 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 12 6 0.04 -0.02 0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 13 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 14 1 0.09 0.13 0.10 0.14 0.18 0.13 0.04 0.13 0.03 15 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 0.22 0.02 0.40 16 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 28 29 30 A A A Frequencies -- 1395.6054 1483.9944 1540.4506 Red. masses -- 1.1157 1.8367 3.7927 Frc consts -- 1.2803 2.3831 5.3027 IR Inten -- 0.2987 0.9718 3.6762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 2 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 3 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 4 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 5 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 6 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 7 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 8 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.03 -0.01 9 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 10 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 11 1 -0.08 0.17 -0.04 -0.02 0.42 -0.07 -0.19 -0.02 0.08 12 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 13 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 14 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 15 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.22 0.00 -0.09 16 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 31 32 33 A A A Frequencies -- 1689.3835 1720.1494 3144.6052 Red. masses -- 6.6492 8.8655 1.0979 Frc consts -- 11.1809 15.4555 6.3964 IR Inten -- 3.8876 0.0654 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 2 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 3 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 0.24 -0.26 0.34 4 1 -0.01 -0.01 0.01 0.03 -0.03 0.19 0.06 0.24 0.37 5 1 0.01 -0.01 -0.01 0.03 0.03 0.19 -0.06 0.24 -0.38 6 1 0.05 -0.03 -0.02 -0.13 0.03 -0.14 -0.25 -0.26 -0.35 7 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 8 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 0.01 0.01 9 1 0.05 -0.36 -0.01 0.07 -0.01 -0.01 0.05 0.04 0.06 10 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 0.01 -0.09 -0.01 11 1 0.07 0.21 0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.17 12 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 13 6 -0.20 -0.19 -0.20 0.09 0.15 0.12 0.00 0.01 -0.01 14 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 15 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.08 0.01 16 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 0.05 -0.05 0.16 34 35 36 A A A Frequencies -- 3149.2792 3150.7844 3174.1285 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3915 6.3838 6.5807 IR Inten -- 2.9648 0.8280 7.6531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 2 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 0.01 0.06 3 1 -0.01 0.01 -0.02 -0.08 0.08 -0.11 -0.28 0.31 -0.40 4 1 0.00 0.00 0.00 -0.02 -0.07 -0.12 -0.05 -0.22 -0.33 5 1 -0.01 0.03 -0.04 0.02 -0.07 0.11 -0.05 0.22 -0.33 6 1 -0.04 -0.04 -0.05 0.08 0.08 0.10 -0.28 -0.30 -0.40 7 6 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 8 6 -0.01 -0.04 -0.05 0.01 0.03 0.03 0.00 0.00 0.00 9 1 -0.16 -0.15 -0.21 0.17 0.15 0.21 0.04 0.03 0.05 10 1 -0.04 0.34 0.03 0.03 -0.23 -0.02 0.01 -0.05 -0.01 11 1 0.18 0.20 0.58 -0.11 -0.13 -0.37 0.00 0.00 -0.01 12 6 0.01 -0.01 0.01 0.02 -0.01 0.02 0.00 0.00 0.00 13 6 -0.01 0.03 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 14 1 -0.11 0.10 -0.14 -0.21 0.19 -0.27 0.03 -0.03 0.04 15 1 -0.04 -0.26 0.02 -0.04 -0.32 0.02 0.01 0.05 -0.01 16 1 0.14 -0.15 0.45 0.16 -0.18 0.53 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3174.6382 3183.4952 3187.1838 Red. masses -- 1.0851 1.0859 1.0507 Frc consts -- 6.4435 6.4839 6.2885 IR Inten -- 12.5038 42.1646 18.2294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.02 3 1 0.01 -0.01 0.01 -0.05 0.05 -0.07 -0.19 0.18 -0.28 4 1 0.00 0.02 0.03 0.01 0.02 0.05 0.08 0.27 0.48 5 1 0.00 0.01 -0.02 0.01 -0.03 0.05 0.09 -0.29 0.50 6 1 0.00 0.00 0.00 -0.05 -0.05 -0.07 -0.20 -0.19 -0.30 7 6 -0.03 -0.02 -0.03 0.03 0.02 0.04 0.00 0.00 0.00 8 6 -0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 -0.01 9 1 0.33 0.29 0.43 -0.35 -0.31 -0.45 0.05 0.04 0.06 10 1 -0.03 0.21 0.02 0.01 -0.09 0.00 0.01 -0.07 -0.01 11 1 0.08 0.08 0.25 -0.07 -0.07 -0.22 0.02 0.03 0.06 12 6 0.02 -0.02 0.03 0.03 -0.02 0.04 0.00 0.00 0.00 13 6 0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 14 1 -0.32 0.29 -0.42 -0.35 0.31 -0.45 0.05 -0.04 0.06 15 1 0.03 0.22 -0.02 0.02 0.10 0.00 0.01 0.07 -0.01 16 1 -0.08 0.08 -0.25 -0.07 0.07 -0.22 0.02 -0.03 0.07 40 41 42 A A A Frequencies -- 3195.9028 3197.8933 3198.5742 Red. masses -- 1.0517 1.0546 1.0506 Frc consts -- 6.3287 6.3545 6.3330 IR Inten -- 1.9468 4.9223 40.3350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.01 2 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.01 0.03 0.00 3 1 0.14 -0.14 0.22 -0.08 0.08 -0.11 0.18 -0.17 0.26 4 1 -0.05 -0.17 -0.30 0.02 0.07 0.12 -0.06 -0.19 -0.34 5 1 0.05 -0.16 0.29 0.00 0.01 -0.02 0.06 -0.19 0.33 6 1 -0.14 -0.14 -0.22 0.00 0.00 0.00 -0.18 -0.18 -0.27 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.03 0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 9 1 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.02 0.02 0.03 10 1 -0.05 0.50 0.07 -0.06 0.61 0.09 0.03 -0.29 -0.04 11 1 -0.08 -0.11 -0.27 -0.09 -0.13 -0.30 0.05 0.07 0.18 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.03 -0.01 0.01 0.04 0.02 0.01 0.03 0.02 14 1 0.02 -0.01 0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 15 1 0.04 0.40 -0.06 -0.06 -0.58 0.08 -0.05 -0.46 0.07 16 1 0.07 -0.09 0.23 -0.08 0.12 -0.28 -0.08 0.11 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.36273 467.68063 735.30347 X 0.99964 0.00113 0.02694 Y -0.00113 1.00000 -0.00008 Z -0.02694 0.00005 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18520 0.11779 Rotational constants (GHZ): 4.37659 3.85892 2.45442 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.3 (Joules/Mol) 88.86861 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.73 354.55 392.14 560.70 607.79 (Kelvin) 727.73 905.98 986.70 1049.89 1175.32 1261.09 1318.18 1328.26 1350.27 1416.25 1427.92 1505.57 1566.10 1583.61 1584.43 1684.29 1738.38 1824.33 1947.52 1972.25 2004.30 2007.96 2135.13 2216.36 2430.64 2474.91 4524.38 4531.10 4533.27 4566.86 4567.59 4580.33 4585.64 4598.19 4601.05 4602.03 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.884 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.922 10.988 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.769 1.756 Vibration 3 0.676 1.724 1.580 Vibration 4 0.758 1.492 1.001 Vibration 5 0.785 1.421 0.884 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.207817D-51 -51.682318 -119.002935 Total V=0 0.287573D+14 13.458748 30.989912 Vib (Bot) 0.527461D-64 -64.277809 -148.005126 Vib (Bot) 1 0.137900D+01 0.139563 0.321355 Vib (Bot) 2 0.793340D+00 -0.100541 -0.231503 Vib (Bot) 3 0.708163D+00 -0.149867 -0.345081 Vib (Bot) 4 0.460779D+00 -0.336507 -0.774836 Vib (Bot) 5 0.414882D+00 -0.382076 -0.879762 Vib (Bot) 6 0.323264D+00 -0.490443 -1.129287 Vib (V=0) 0.729888D+01 0.863256 1.987721 Vib (V=0) 1 0.196684D+01 0.293770 0.676430 Vib (V=0) 2 0.143776D+01 0.157686 0.363084 Vib (V=0) 3 0.136689D+01 0.135733 0.312537 Vib (V=0) 4 0.117994D+01 0.071860 0.165463 Vib (V=0) 5 0.114971D+01 0.060589 0.139512 Vib (V=0) 6 0.109540D+01 0.039572 0.091118 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134801D+06 5.129694 11.811557 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046142 0.000089688 0.000194044 2 6 0.000176090 0.000023478 -0.000030518 3 1 -0.000034119 -0.000025612 -0.000010347 4 1 0.000007672 -0.000002315 -0.000044754 5 1 -0.000038518 -0.000011496 0.000004793 6 1 -0.000006168 0.000010775 -0.000004595 7 6 0.000151650 -0.000038587 -0.000083022 8 6 -0.000049817 -0.000075779 -0.000094659 9 1 0.000013494 -0.000002453 0.000004798 10 1 0.000012927 -0.000000899 -0.000001579 11 1 0.000023410 0.000032064 0.000006450 12 6 -0.000128414 0.000004839 0.000075789 13 6 -0.000061217 0.000028151 -0.000054996 14 1 -0.000014787 0.000006258 0.000014190 15 1 0.000005023 -0.000005808 -0.000028463 16 1 -0.000011082 -0.000032306 0.000052871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194044 RMS 0.000059826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000147333 RMS 0.000018456 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04827 0.00138 0.00546 0.00651 0.00754 Eigenvalues --- 0.00870 0.01000 0.01118 0.01194 0.01355 Eigenvalues --- 0.01396 0.01511 0.01567 0.01689 0.01709 Eigenvalues --- 0.02145 0.02369 0.02603 0.02837 0.03008 Eigenvalues --- 0.03181 0.03459 0.04158 0.04495 0.05806 Eigenvalues --- 0.06912 0.08176 0.09726 0.23646 0.24899 Eigenvalues --- 0.27494 0.28637 0.30221 0.34430 0.35157 Eigenvalues --- 0.35513 0.35883 0.36457 0.37881 0.47330 Eigenvalues --- 0.48738 0.54077 Eigenvectors required to have negative eigenvalues: R5 R12 D67 R8 D55 1 0.37121 0.36124 0.19732 0.19629 -0.19279 R14 R16 D1 D52 D70 1 0.19217 0.16718 0.15663 -0.15552 0.14888 Angle between quadratic step and forces= 89.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021656 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61341 0.00008 0.00000 -0.00009 -0.00009 2.61333 R2 2.07906 0.00003 0.00000 0.00005 0.00005 2.07911 R3 2.07794 0.00001 0.00000 0.00007 0.00007 2.07801 R4 5.12364 -0.00002 0.00000 0.00002 0.00002 5.12366 R5 4.00494 -0.00005 0.00000 -0.00011 -0.00011 4.00482 R6 4.47626 -0.00001 0.00000 0.00002 0.00002 4.47628 R7 5.75722 -0.00002 0.00000 0.00067 0.00067 5.75789 R8 5.47654 -0.00001 0.00000 0.00135 0.00135 5.47789 R9 2.07811 -0.00002 0.00000 -0.00010 -0.00010 2.07801 R10 2.07920 -0.00001 0.00000 -0.00009 -0.00009 2.07911 R11 5.12289 -0.00001 0.00000 0.00077 0.00077 5.12366 R12 4.00299 -0.00004 0.00000 0.00185 0.00185 4.00483 R13 4.47563 0.00001 0.00000 0.00066 0.00066 4.47628 R14 4.51781 -0.00001 0.00000 0.00021 0.00021 4.51803 R15 5.22489 0.00001 0.00000 0.00032 0.00032 5.22521 R16 4.53914 -0.00002 0.00000 0.00026 0.00026 4.53940 R17 4.53803 -0.00001 0.00000 0.00137 0.00137 4.53940 R18 2.61148 0.00002 0.00000 -0.00014 -0.00014 2.61134 R19 2.08218 -0.00001 0.00000 0.00000 0.00000 2.08218 R20 2.64091 -0.00015 0.00000 -0.00006 -0.00006 2.64085 R21 2.07665 -0.00001 0.00000 -0.00005 -0.00005 2.07659 R22 2.08016 -0.00001 0.00000 -0.00002 -0.00002 2.08015 R23 2.61164 -0.00001 0.00000 -0.00031 -0.00031 2.61134 R24 2.08216 -0.00001 0.00000 0.00002 0.00002 2.08218 R25 2.07657 0.00002 0.00000 0.00003 0.00003 2.07659 R26 2.08001 0.00004 0.00000 0.00013 0.00013 2.08015 A1 2.09396 0.00001 0.00000 0.00028 0.00028 2.09424 A2 2.09502 -0.00002 0.00000 -0.00046 -0.00046 2.09455 A3 1.57349 -0.00002 0.00000 -0.00001 -0.00001 1.57348 A4 1.91874 -0.00001 0.00000 0.00010 0.00010 1.91884 A5 1.72150 -0.00001 0.00000 0.00011 0.00011 1.72160 A6 2.01199 0.00000 0.00000 0.00001 0.00001 2.01199 A7 2.09757 0.00002 0.00000 0.00012 0.00012 2.09768 A8 1.28683 0.00002 0.00000 0.00029 0.00029 1.28712 A9 2.31405 0.00000 0.00000 0.00004 0.00004 2.31409 A10 2.08273 0.00001 0.00000 0.00016 0.00016 2.08289 A11 2.05690 0.00002 0.00000 0.00021 0.00021 2.05711 A12 1.66370 0.00000 0.00000 0.00009 0.00009 1.66378 A13 2.09329 -0.00001 0.00000 -0.00009 -0.00009 2.09320 A14 0.87213 0.00000 0.00000 -0.00012 -0.00012 0.87201 A15 0.89031 -0.00002 0.00000 -0.00015 -0.00015 0.89016 A16 0.91145 -0.00002 0.00000 -0.00013 -0.00013 0.91132 A17 1.16129 -0.00001 0.00000 -0.00015 -0.00015 1.16114 A18 1.04339 -0.00002 0.00000 -0.00026 -0.00026 1.04312 A19 1.04651 -0.00001 0.00000 -0.00023 -0.00023 1.04628 A20 2.09468 -0.00001 0.00000 -0.00013 -0.00013 2.09455 A21 2.09395 0.00000 0.00000 0.00029 0.00029 2.09424 A22 1.72176 -0.00003 0.00000 -0.00015 -0.00015 1.72161 A23 2.01177 0.00001 0.00000 0.00022 0.00022 2.01199 A24 1.41700 0.00002 0.00000 -0.00024 -0.00024 1.41675 A25 2.05724 0.00003 0.00000 -0.00013 -0.00013 2.05711 A26 2.09843 0.00001 0.00000 -0.00075 -0.00075 2.09768 A27 1.57451 0.00001 0.00000 -0.00063 -0.00063 1.57387 A28 1.28762 0.00000 0.00000 -0.00050 -0.00050 1.28711 A29 0.87216 0.00000 0.00000 -0.00015 -0.00015 0.87201 A30 2.14584 0.00000 0.00000 -0.00008 -0.00008 2.14576 A31 1.74279 0.00000 0.00000 -0.00008 -0.00008 1.74271 A32 1.76808 0.00002 0.00000 0.00027 0.00027 1.76834 A33 2.08812 0.00000 0.00000 0.00008 0.00008 2.08820 A34 2.11497 0.00002 0.00000 0.00009 0.00009 2.11507 A35 2.06650 -0.00001 0.00000 -0.00015 -0.00015 2.06635 A36 1.77408 0.00000 0.00000 -0.00016 -0.00016 1.77392 A37 0.79626 0.00001 0.00000 -0.00002 -0.00002 0.79624 A38 2.20883 0.00001 0.00000 0.00009 0.00009 2.20893 A39 1.54208 -0.00001 0.00000 -0.00022 -0.00022 1.54186 A40 1.26865 0.00002 0.00000 0.00021 0.00021 1.26886 A41 1.47887 0.00000 0.00000 -0.00007 -0.00007 1.47881 A42 2.01497 0.00002 0.00000 0.00009 0.00009 2.01506 A43 2.09423 0.00001 0.00000 0.00015 0.00015 2.09438 A44 2.11647 -0.00003 0.00000 -0.00032 -0.00032 2.11615 A45 2.00249 0.00000 0.00000 0.00016 0.00016 2.00265 A46 2.34581 0.00000 0.00000 0.00000 0.00000 2.34581 A47 1.56840 0.00002 0.00000 -0.00029 -0.00030 1.56811 A48 2.14568 -0.00001 0.00000 0.00008 0.00008 2.14576 A49 2.11486 0.00001 0.00000 0.00020 0.00020 2.11507 A50 2.06665 -0.00001 0.00000 -0.00030 -0.00030 2.06635 A51 2.08811 0.00000 0.00000 0.00009 0.00009 2.08820 A52 0.81741 0.00001 0.00000 -0.00030 -0.00030 0.81711 A53 2.23749 0.00000 0.00000 -0.00042 -0.00042 2.23708 A54 1.39700 0.00000 0.00000 -0.00052 -0.00052 1.39647 A55 1.77423 -0.00002 0.00000 -0.00031 -0.00031 1.77392 A56 1.56600 0.00001 0.00000 -0.00037 -0.00037 1.56563 A57 1.47886 -0.00001 0.00000 -0.00006 -0.00006 1.47880 A58 2.01575 0.00001 0.00000 -0.00069 -0.00069 2.01506 A59 2.09421 0.00001 0.00000 0.00017 0.00017 2.09438 A60 2.11602 -0.00001 0.00000 0.00013 0.00013 2.11615 A61 2.00249 0.00000 0.00000 0.00016 0.00016 2.00265 D1 2.69654 -0.00001 0.00000 0.00025 0.00025 2.69679 D2 0.00079 -0.00001 0.00000 -0.00080 -0.00080 0.00000 D3 -1.32915 0.00000 0.00000 -0.00014 -0.00014 -1.32929 D4 -0.00071 0.00000 0.00000 0.00071 0.00071 0.00000 D5 -2.69646 0.00000 0.00000 -0.00034 -0.00034 -2.69679 D6 2.25678 0.00001 0.00000 0.00032 0.00032 2.25710 D7 -1.39475 0.00000 0.00000 0.00051 0.00051 -1.39424 D8 2.19269 0.00000 0.00000 -0.00054 -0.00054 2.19215 D9 0.86274 0.00001 0.00000 0.00012 0.00012 0.86286 D10 -1.80143 0.00000 0.00000 0.00065 0.00065 -1.80077 D11 1.78601 0.00000 0.00000 -0.00039 -0.00039 1.78562 D12 0.45607 0.00001 0.00000 0.00026 0.00026 0.45633 D13 -2.25775 0.00000 0.00000 0.00065 0.00065 -2.25710 D14 1.32969 0.00000 0.00000 -0.00040 -0.00040 1.32929 D15 -0.00026 0.00001 0.00000 0.00026 0.00026 0.00000 D16 2.17156 -0.00001 0.00000 -0.00047 -0.00047 2.17109 D17 -1.92266 -0.00001 0.00000 -0.00009 -0.00009 -1.92274 D18 -2.34578 0.00000 0.00000 -0.00031 -0.00031 -2.34609 D19 2.52847 0.00000 0.00000 -0.00016 -0.00016 2.52831 D20 3.05956 -0.00001 0.00000 -0.00020 -0.00020 3.05936 D21 2.59775 -0.00001 0.00000 0.00018 0.00018 2.59793 D22 3.05930 -0.00001 0.00000 0.00006 0.00006 3.05936 D23 -3.09445 0.00001 0.00000 0.00052 0.00052 -3.09393 D24 -0.79199 0.00002 0.00000 0.00069 0.00069 -0.79130 D25 -2.30936 0.00000 0.00000 0.00055 0.00055 -2.30881 D26 -2.87341 0.00000 0.00000 0.00043 0.00043 -2.87298 D27 2.37081 -0.00001 0.00000 0.00039 0.00039 2.37121 D28 1.91574 0.00000 0.00000 0.00019 0.00019 1.91592 D29 -0.06920 0.00000 0.00000 0.00045 0.00045 -0.06874 D30 -1.24684 0.00001 0.00000 0.00058 0.00058 -1.24626 D31 -1.70191 0.00002 0.00000 0.00037 0.00037 -1.70154 D32 2.59634 0.00001 0.00000 0.00064 0.00064 2.59698 D33 -2.05039 0.00000 0.00000 0.00039 0.00039 -2.05000 D34 -2.50547 0.00001 0.00000 0.00018 0.00018 -2.50529 D35 1.79278 0.00001 0.00000 0.00045 0.00045 1.79323 D36 -2.58419 0.00000 0.00000 0.00040 0.00040 -2.58379 D37 -3.03926 0.00000 0.00000 0.00019 0.00019 -3.03907 D38 1.25899 0.00000 0.00000 0.00046 0.00046 1.25945 D39 -3.11160 -0.00001 0.00000 0.00038 0.00038 -3.11122 D40 2.71651 0.00000 0.00000 0.00017 0.00017 2.71668 D41 0.73157 0.00000 0.00000 0.00044 0.00044 0.73201 D42 2.10159 -0.00002 0.00000 -0.00058 -0.00058 2.10101 D43 -0.07008 -0.00002 0.00000 0.00000 0.00000 -0.07008 D44 -2.18882 0.00000 0.00000 -0.00053 -0.00053 -2.18935 D45 1.92270 0.00000 0.00000 0.00005 0.00005 1.92275 D46 -1.76572 0.00001 0.00000 -0.00029 -0.00029 -1.76601 D47 2.34580 0.00001 0.00000 0.00029 0.00029 2.34609 D48 1.09117 -0.00001 0.00000 -0.00012 -0.00012 1.09105 D49 -1.01187 0.00001 0.00000 0.00015 0.00015 -1.01172 D50 1.97916 0.00000 0.00000 -0.00021 -0.00021 1.97895 D51 0.01134 -0.00001 0.00000 -0.00011 -0.00011 0.01123 D52 -2.71641 0.00002 0.00000 -0.00010 -0.00010 -2.71651 D53 -0.98320 0.00000 0.00000 -0.00034 -0.00034 -0.98354 D54 -2.95101 -0.00001 0.00000 -0.00024 -0.00024 -2.95126 D55 0.60443 0.00001 0.00000 -0.00024 -0.00024 0.60419 D56 -0.35326 0.00000 0.00000 0.00022 0.00022 -0.35304 D57 -1.08238 0.00001 0.00000 0.00003 0.00003 -1.08235 D58 1.88233 0.00000 0.00000 -0.00001 -0.00001 1.88232 D59 0.72895 0.00000 0.00000 0.00036 0.00036 0.72931 D60 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D61 2.96454 0.00000 0.00000 0.00013 0.00013 2.96466 D62 -2.23556 -0.00001 0.00000 0.00021 0.00021 -2.23536 D63 -2.96469 0.00000 0.00000 0.00002 0.00002 -2.96467 D64 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D65 1.49022 0.00000 0.00000 -0.00049 -0.00049 1.48973 D66 2.95204 -0.00001 0.00000 -0.00078 -0.00078 2.95125 D67 -0.60475 -0.00001 0.00000 0.00057 0.00057 -0.60419 D68 -1.47235 0.00000 0.00000 -0.00041 -0.00041 -1.47275 D69 -0.01053 0.00000 0.00000 -0.00070 -0.00070 -0.01123 D70 2.71586 -0.00001 0.00000 0.00065 0.00065 2.71651 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001053 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-5.227543D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,7) 2.7113 -DE/DX = 0.0 ! ! R5 R(1,8) 2.1193 -DE/DX = -0.0001 ! ! R6 R(1,11) 2.3687 -DE/DX = 0.0 ! ! R7 R(1,12) 3.0466 -DE/DX = 0.0 ! ! R8 R(1,13) 2.8981 -DE/DX = 0.0 ! ! R9 R(2,5) 1.0997 -DE/DX = 0.0 ! ! R10 R(2,6) 1.1003 -DE/DX = 0.0 ! ! R11 R(2,12) 2.7109 -DE/DX = 0.0 ! ! R12 R(2,13) 2.1183 -DE/DX = 0.0 ! ! R13 R(2,16) 2.3684 -DE/DX = 0.0 ! ! R14 R(3,8) 2.3907 -DE/DX = 0.0 ! ! R15 R(4,7) 2.7649 -DE/DX = 0.0 ! ! R16 R(4,8) 2.402 -DE/DX = 0.0 ! ! R17 R(5,13) 2.4014 -DE/DX = 0.0 ! ! R18 R(7,8) 1.3819 -DE/DX = 0.0 ! ! R19 R(7,9) 1.1018 -DE/DX = 0.0 ! ! R20 R(7,12) 1.3975 -DE/DX = -0.0001 ! ! R21 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R22 R(8,11) 1.1008 -DE/DX = 0.0 ! ! R23 R(12,13) 1.382 -DE/DX = 0.0 ! ! R24 R(12,14) 1.1018 -DE/DX = 0.0 ! ! R25 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R26 R(13,16) 1.1007 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9752 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0356 -DE/DX = 0.0 ! ! A3 A(2,1,7) 90.1543 -DE/DX = 0.0 ! ! A4 A(2,1,8) 109.9359 -DE/DX = 0.0 ! ! A5 A(2,1,11) 98.6346 -DE/DX = 0.0 ! ! A6 A(3,1,4) 115.2783 -DE/DX = 0.0 ! ! A7 A(3,1,7) 120.1817 -DE/DX = 0.0 ! ! A8 A(3,1,11) 73.7299 -DE/DX = 0.0 ! ! A9 A(3,1,12) 132.5855 -DE/DX = 0.0 ! ! A10 A(3,1,13) 119.3317 -DE/DX = 0.0 ! ! A11 A(4,1,11) 117.8516 -DE/DX = 0.0 ! ! A12 A(4,1,12) 95.3228 -DE/DX = 0.0 ! ! A13 A(4,1,13) 119.9366 -DE/DX = 0.0 ! ! A14 A(7,1,11) 49.9696 -DE/DX = 0.0 ! ! A15 A(7,1,13) 51.0109 -DE/DX = 0.0 ! ! A16 A(8,1,12) 52.2222 -DE/DX = 0.0 ! ! A17 A(8,1,13) 66.537 -DE/DX = 0.0 ! ! A18 A(11,1,12) 59.7817 -DE/DX = 0.0 ! ! A19 A(11,1,13) 59.9608 -DE/DX = 0.0 ! ! A20 A(1,2,5) 120.0162 -DE/DX = 0.0 ! ! A21 A(1,2,6) 119.9742 -DE/DX = 0.0 ! ! A22 A(1,2,16) 98.6494 -DE/DX = 0.0 ! ! A23 A(5,2,6) 115.2661 -DE/DX = 0.0 ! ! A24 A(5,2,12) 81.1879 -DE/DX = 0.0 ! ! A25 A(5,2,16) 117.8711 -DE/DX = 0.0 ! ! A26 A(6,2,12) 120.2311 -DE/DX = 0.0 ! ! A27 A(6,2,13) 90.2125 -DE/DX = 0.0 ! ! A28 A(6,2,16) 73.775 -DE/DX = 0.0 ! ! A29 A(12,2,16) 49.9709 -DE/DX = 0.0 ! ! A30 A(1,7,9) 122.9477 -DE/DX = 0.0 ! ! A31 A(4,7,9) 99.8545 -DE/DX = 0.0 ! ! A32 A(4,7,12) 101.3034 -DE/DX = 0.0 ! ! A33 A(8,7,9) 119.6407 -DE/DX = 0.0 ! ! A34 A(8,7,12) 121.1789 -DE/DX = 0.0 ! ! A35 A(9,7,12) 118.4015 -DE/DX = 0.0 ! ! A36 A(1,8,10) 101.6474 -DE/DX = 0.0 ! ! A37 A(3,8,4) 45.6223 -DE/DX = 0.0 ! ! A38 A(3,8,7) 126.5568 -DE/DX = 0.0 ! ! A39 A(3,8,10) 88.3546 -DE/DX = 0.0 ! ! A40 A(3,8,11) 72.6883 -DE/DX = 0.0 ! ! A41 A(4,8,10) 84.7333 -DE/DX = 0.0 ! ! A42 A(4,8,11) 115.4493 -DE/DX = 0.0 ! ! A43 A(7,8,10) 119.9908 -DE/DX = 0.0 ! ! A44 A(7,8,11) 121.2648 -DE/DX = 0.0 ! ! A45 A(10,8,11) 114.734 -DE/DX = 0.0 ! ! A46 A(1,12,14) 134.4048 -DE/DX = 0.0 ! ! A47 A(2,12,7) 89.863 -DE/DX = 0.0 ! ! A48 A(2,12,14) 122.9382 -DE/DX = 0.0 ! ! A49 A(7,12,13) 121.1727 -DE/DX = 0.0 ! ! A50 A(7,12,14) 118.4104 -DE/DX = 0.0 ! ! A51 A(13,12,14) 119.6399 -DE/DX = 0.0 ! ! A52 A(1,13,5) 46.8341 -DE/DX = 0.0 ! ! A53 A(1,13,15) 128.199 -DE/DX = 0.0 ! ! A54 A(1,13,16) 80.042 -DE/DX = 0.0 ! ! A55 A(2,13,15) 101.6558 -DE/DX = 0.0 ! ! A56 A(5,13,12) 89.7252 -DE/DX = 0.0 ! ! A57 A(5,13,15) 84.7324 -DE/DX = 0.0 ! ! A58 A(5,13,16) 115.4942 -DE/DX = 0.0 ! ! A59 A(12,13,15) 119.9893 -DE/DX = 0.0 ! ! A60 A(12,13,16) 121.2388 -DE/DX = 0.0 ! ! A61 A(15,13,16) 114.734 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 154.5004 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0455 -DE/DX = 0.0 ! ! D3 D(3,1,2,16) -76.1548 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -0.0406 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -154.4956 -DE/DX = 0.0 ! ! D6 D(4,1,2,16) 129.3041 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -79.9133 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 125.6318 -DE/DX = 0.0 ! ! D9 D(7,1,2,16) 49.4315 -DE/DX = 0.0 ! ! D10 D(8,1,2,5) -103.2141 -DE/DX = 0.0 ! ! D11 D(8,1,2,6) 102.331 -DE/DX = 0.0 ! ! D12 D(8,1,2,16) 26.1307 -DE/DX = 0.0 ! ! D13 D(11,1,2,5) -129.3595 -DE/DX = 0.0 ! ! D14 D(11,1,2,6) 76.1855 -DE/DX = 0.0 ! ! D15 D(11,1,2,16) -0.0148 -DE/DX = 0.0 ! ! D16 D(2,1,7,9) 124.4212 -DE/DX = 0.0 ! ! D17 D(3,1,7,9) -110.1602 -DE/DX = 0.0 ! ! D18 D(11,1,7,9) -134.4035 -DE/DX = 0.0 ! ! D19 D(13,1,7,9) 144.8705 -DE/DX = 0.0 ! ! D20 D(2,1,8,10) 175.2999 -DE/DX = 0.0 ! ! D21 D(12,1,8,10) 148.8402 -DE/DX = 0.0 ! ! D22 D(13,1,8,10) 175.2851 -DE/DX = 0.0 ! ! D23 D(3,1,12,14) -177.2992 -DE/DX = 0.0 ! ! D24 D(4,1,12,14) -45.3776 -DE/DX = 0.0 ! ! D25 D(8,1,12,14) -132.3166 -DE/DX = 0.0 ! ! D26 D(11,1,12,14) -164.6345 -DE/DX = 0.0 ! ! D27 D(3,1,13,5) 135.8376 -DE/DX = 0.0 ! ! D28 D(3,1,13,15) 109.7637 -DE/DX = 0.0 ! ! D29 D(3,1,13,16) -3.9646 -DE/DX = 0.0 ! ! D30 D(4,1,13,5) -71.4386 -DE/DX = 0.0 ! ! D31 D(4,1,13,15) -97.5125 -DE/DX = 0.0 ! ! D32 D(4,1,13,16) 148.7592 -DE/DX = 0.0 ! ! D33 D(7,1,13,5) -117.4788 -DE/DX = 0.0 ! ! D34 D(7,1,13,15) -143.5528 -DE/DX = 0.0 ! ! D35 D(7,1,13,16) 102.719 -DE/DX = 0.0 ! ! D36 D(8,1,13,5) -148.0631 -DE/DX = 0.0 ! ! D37 D(8,1,13,15) -174.137 -DE/DX = 0.0 ! ! D38 D(8,1,13,16) 72.1347 -DE/DX = 0.0 ! ! D39 D(11,1,13,5) -178.2817 -DE/DX = 0.0 ! ! D40 D(11,1,13,15) 155.6444 -DE/DX = 0.0 ! ! D41 D(11,1,13,16) 41.9161 -DE/DX = 0.0 ! ! D42 D(5,2,12,7) 120.4121 -DE/DX = 0.0 ! ! D43 D(5,2,12,14) -4.0153 -DE/DX = 0.0 ! ! D44 D(6,2,12,7) -125.4102 -DE/DX = 0.0 ! ! D45 D(6,2,12,14) 110.1624 -DE/DX = 0.0 ! ! D46 D(16,2,12,7) -101.1683 -DE/DX = 0.0 ! ! D47 D(16,2,12,14) 134.4043 -DE/DX = 0.0 ! ! D48 D(6,2,13,15) 62.5195 -DE/DX = 0.0 ! ! D49 D(1,4,7,8) -57.9757 -DE/DX = 0.0 ! ! D50 D(9,7,8,3) 113.3972 -DE/DX = 0.0 ! ! D51 D(9,7,8,10) 0.6496 -DE/DX = 0.0 ! ! D52 D(9,7,8,11) -155.6386 -DE/DX = 0.0 ! ! D53 D(12,7,8,3) -56.333 -DE/DX = 0.0 ! ! D54 D(12,7,8,10) -169.0806 -DE/DX = 0.0 ! ! D55 D(12,7,8,11) 34.6312 -DE/DX = 0.0 ! ! D56 D(4,7,12,2) -20.2402 -DE/DX = 0.0 ! ! D57 D(4,7,12,13) -62.0158 -DE/DX = 0.0 ! ! D58 D(4,7,12,14) 107.8496 -DE/DX = 0.0 ! ! D59 D(8,7,12,2) 41.7656 -DE/DX = 0.0 ! ! D60 D(8,7,12,13) -0.01 -DE/DX = 0.0 ! ! D61 D(8,7,12,14) 169.8554 -DE/DX = 0.0 ! ! D62 D(9,7,12,2) -128.0884 -DE/DX = 0.0 ! ! D63 D(9,7,12,13) -169.864 -DE/DX = 0.0 ! ! D64 D(9,7,12,14) 0.0014 -DE/DX = 0.0 ! ! D65 D(7,12,13,5) 85.3834 -DE/DX = 0.0 ! ! D66 D(7,12,13,15) 169.1392 -DE/DX = 0.0 ! ! D67 D(7,12,13,16) -34.6499 -DE/DX = 0.0 ! ! D68 D(14,12,13,5) -84.3593 -DE/DX = 0.0 ! ! D69 D(14,12,13,15) -0.6035 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 20:36:27 2013.